4-[[5-[5-[(benzylamino)methyl]-2-pyridinyl]-2-(butylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[2-(butylamino)-5-[5-[(cyclopropylmethylamino)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[2-(butylamino)-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;2-[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-1-cyclohexylethanone;[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone;4-[[2-(butylamino)-5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol

C153H223F2N37O8 — CID 158938919

IUPAC4-[[5-[5-[(benzylamino)methyl]-2-pyridinyl]-2-(butylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[2-(butylamino)-5-[5-[(cyclopropylmethylamino)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[2-(butylamino)-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;2-[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-1-cyclohexylethanone;[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone;4-[[2-(butylamino)-5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESCCCCNc1ncc(-c2ccc(C(=O)N3CCN(C)CC3)cn2)c(NC2CCC(O)CC2)n1.CCCCNc1ncc(-c2ccc(CC(=O)C3CCCCC3)cn2)c(NC2CCC(O)CC2)n1.CCCCNc1ncc(-c2ccc(CN3CCC(F)(F)CC3)cn2)c(NC2CCC(O)CC2)n1.CCCCNc1ncc(-c2ccc(CN3CCN(C)CC3)cn2)c(NC2CCC(O)CC2)n1.CCCCNc1ncc(-c2ccc(CNCC3CC3)cn2)c(NC2CCC(O)CC2)n1.CCCCNc1ncc(-c2ccc(CNCc3ccccc3)cn2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C27H36N6O.C27H39N5O2.C25H36F2N6O.C25H37N7O2.C25H39N7O.C24H36N6O/c1-2-3-15-29-27-31-19-24(26(33-27)32-22-10-12-23(34)13-11-22)25-14-9-21(18-30-25)17-28-16-20-7-5-4-6-8-20;1-2-3-15-28-27-30-18-23(26(32-27)31-21-10-12-22(33)13-11-21)24-14-9-19(17-29-24)16-25(34)20-7-5-4-6-8-20;1-2-3-12-28-24-30-16-21(23(32-24)31-19-5-7-20(34)8-6-19)22-9-4-18(15-29-22)17-33-13-10-25(26,27)11-14-33;1-3-4-11-26-25-28-17-21(23(30-25)29-19-6-8-20(33)9-7-19)22-10-5-18(16-27-22)24(34)32-14-12-31(2)13-15-32;1-3-4-11-26-25-28-17-22(24(30-25)29-20-6-8-21(33)9-7-20)23-10-5-19(16-27-23)18-32-14-12-31(2)13-15-32;1-2-3-12-26-24-28-16-21(23(30-24)29-19-7-9-20(31)10-8-19)22-11-6-18(15-27-22)14-25-13-17-4-5-17/h4-9,14,18-19,22-23,28,34H,2-3,10-13,15-17H2,1H3,(H2,29,31,32,33);9,14,17-18,20-22,33H,2-8,10-13,15-16H2,1H3,(H2,28,30,31,32);4,9,15-16,19-20,34H,2-3,5-8,10-14,17H2,1H3,(H2,28,30,31,32);5,10,16-17,19-20,33H,3-4,6-9,11-15H2,1-2H3,(H2,26,28,29,30);5,10,16-17,20-21,33H,3-4,6-9,11-15,18H2,1-2H3,(H2,26,28,29,30);6,11,15-17,19-20,25,31H,2-5,7-10,12-14H2,1H3,(H2,26,28,29,30)
InChIKeyJJZURGHKTGUTFX-UHFFFAOYSA-N
MW2746.71 g/mol
LogP24.64
Rot. Bonds58

About 4-[[5-[5-[(benzylamino)methyl]-2-pyridinyl]-2-(butylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[2-(butylamino)-5-[5-[(cyclopropylmethylamino)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[2-(butylamino)-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;2-[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-1-cyclohexylethanone;[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone;4-[[2-(butylamino)-5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol

4-[[5-[5-[(benzylamino)methyl]-2-pyridinyl]-2-(butylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[2-(butylamino)-5-[5-[(cyclopropylmethylamino)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[2-(butylamino)-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;2-[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-1-cyclohexylethanone;[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone;4-[[2-(butylamino)-5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol (PubChem CID 158938919) has the molecular formula C153H223F2N37O8 and a molecular weight of 2746.71 g/mol. Its IUPAC name is 4-[[5-[5-[(benzylamino)methyl]-2-pyridinyl]-2-(butylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[2-(butylamino)-5-[5-[(cyclopropylmethylamino)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[2-(butylamino)-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;2-[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-1-cyclohexylethanone;[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone;4-[[2-(butylamino)-5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[5-[5-[(benzylamino)methyl]-2-pyridinyl]-2-(butylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[2-(butylamino)-5-[5-[(cyclopropylmethylamino)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[2-(butylamino)-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;2-[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-1-cyclohexylethanone;[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone;4-[[2-(butylamino)-5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
PubChem CID158938919
Molecular FormulaC153H223F2N37O8
Molecular Weight2746.71 g/mol
Exact Mass2744.81
IUPAC Name4-[[5-[5-[(benzylamino)methyl]-2-pyridinyl]-2-(butylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[2-(butylamino)-5-[5-[(cyclopropylmethylamino)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[2-(butylamino)-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;2-[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-1-cyclohexylethanone;[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone;4-[[2-(butylamino)-5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESCCCCNc1ncc(-c2ccc(C(=O)N3CCN(C)CC3)cn2)c(NC2CCC(O)CC2)n1.CCCCNc1ncc(-c2ccc(CC(=O)C3CCCCC3)cn2)c(NC2CCC(O)CC2)n1.CCCCNc1ncc(-c2ccc(CN3CCC(F)(F)CC3)cn2)c(NC2CCC(O)CC2)n1.CCCCNc1ncc(-c2ccc(CN3CCN(C)CC3)cn2)c(NC2CCC(O)CC2)n1.CCCCNc1ncc(-c2ccc(CNCC3CC3)cn2)c(NC2CCC(O)CC2)n1.CCCCNc1ncc(-c2ccc(CNCc3ccccc3)cn2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C27H36N6O.C27H39N5O2.C25H36F2N6O.C25H37N7O2.C25H39N7O.C24H36N6O/c1-2-3-15-29-27-31-19-24(26(33-27)32-22-10-12-23(34)13-11-22)25-14-9-21(18-30-25)17-28-16-20-7-5-4-6-8-20;1-2-3-15-28-27-30-18-23(26(32-27)31-21-10-12-22(33)13-11-21)24-14-9-19(17-29-24)16-25(34)20-7-5-4-6-8-20;1-2-3-12-28-24-30-16-21(23(32-24)31-19-5-7-20(34)8-6-19)22-9-4-18(15-29-22)17-33-13-10-25(26,27)11-14-33;1-3-4-11-26-25-28-17-21(23(30-25)29-19-6-8-20(33)9-7-19)22-10-5-18(16-27-22)24(34)32-14-12-31(2)13-15-32;1-3-4-11-26-25-28-17-22(24(30-25)29-20-6-8-21(33)9-7-20)23-10-5-19(16-27-23)18-32-14-12-31(2)13-15-32;1-2-3-12-26-24-28-16-21(23(30-24)29-19-7-9-20(31)10-8-19)22-11-6-18(15-27-22)14-25-13-17-4-5-17/h4-9,14,18-19,22-23,28,34H,2-3,10-13,15-17H2,1H3,(H2,29,31,32,33);9,14,17-18,20-22,33H,2-8,10-13,15-16H2,1H3,(H2,28,30,31,32);4,9,15-16,19-20,34H,2-3,5-8,10-14,17H2,1H3,(H2,28,30,31,32);5,10,16-17,19-20,33H,3-4,6-9,11-15H2,1-2H3,(H2,26,28,29,30);5,10,16-17,20-21,33H,3-4,6-9,11-15,18H2,1-2H3,(H2,26,28,29,30);6,11,15-17,19-20,25,31H,2-5,7-10,12-14H2,1H3,(H2,26,28,29,30)
InChIKeyJJZURGHKTGUTFX-UHFFFAOYSA-N
XLogP24.64
TPSA572.16 Ų
H-Bond Donors20
H-Bond Acceptors44
Rotatable Bonds58
Heavy Atoms200
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002746.71
LogP ≤ 524.64
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[[5-[5-[(benzylamino)methyl]-2-pyridinyl]-2-(butylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[2-(butylamino)-5-[5-[(cyclopropylmethylamino)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[2-(butylamino)-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;2-[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-1-cyclohexylethanone;[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone;4-[[2-(butylamino)-5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-N-(1-methylpiperidin-4-yl)pyridine-3-carboxamide
CID 72792627
[6-[2-(Butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 117849645
6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-N-methyl-N-(1-methylpiperidin-4-yl)pyridine-3-carboxamide
CID 117849629
6-[3-[2-[2-[[6-[3-(2-tert-butylpyrimidin-4-yl)-N-carbamoyl-2,6-difluoroanilino]-2-pyridin-2-ylpyridine-3-carbonyl]amino]propan-2-yl]pyrimidin-4-yl]-N-carbamoyl-2,6-difluoroanilino]-2-(2,4-difluorophenyl)pyridine-3-carboxamide
CID 88535611
[4-[5-[2-[6-[[2-[[4-[4-[5-[2-(6-Amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorobenzoyl]piperazin-1-yl]methyl]cyclopropyl]amino]-3-pyridinyl]ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(4-methoxypiperidin-1-yl)methanone
CID 144227763
[5-methyl-2-(6-methyl-3-pyridinyl)phenyl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone;(5-methyl-2-pyrimidin-5-ylphenyl)-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
CID 145622390
(2,6-Dimethyl-4-pyridinyl)-[4-[2-(4-fluoroanilino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 150136725
4-[[4-[[(1S,2S)-2-(2-fluoroethylcarbamoyl)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-4-[[4-[[(1S,2S)-2-(methylcarbamoyl)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(pyrrolidine-1-carbonyl)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 157099753
4-[[2-(hexan-2-ylamino)-5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[2-(5-hydroxypentan-2-ylamino)-5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[5-[5-[(1-methylpiperidin-4-ylidene)methyl]-2-pyridinyl]-2-[[(2R)-1,1,1-trifluoropentan-2-yl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[5-[5-[(1-methylpiperidin-4-yl)methyl]-2-pyridinyl]-2-[[(2S)-pentan-2-yl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[2-[[(2S)-pentan-2-yl]amino]-5-[5-[(1-propan-2-ylpiperidin-4-ylidene)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 157178366
4-[[4-[[(1S,2S)-2-(2,2-difluoroethylcarbamoyl)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-(dimethylcarbamoyl)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-(ethylcarbamoyl)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(piperidine-1-carbonyl)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 157343810
(2-amino-3-pyridinyl)-[3-ethenyl-6-[(3S)-3-phenylpiperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[(3S)-3-phenylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[(3R)-3-phenylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[(3R,5S)-3-phenyl-5-propan-2-ylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen
CID 157381281
N-ethoxy-8-(4-ethylphenyl)-2-[4-[1-(3-hydroxypropyl)piperidin-4-yl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;8-(4-ethylphenyl)-2-[4-[1-(3-hydroxypropyl)piperidin-4-yl]anilino]-5-oxo-N-propan-2-yloxypyrido[2,3-d]pyrimidine-6-carboxamide;8-(4-ethylphenyl)-N-methoxy-5-oxo-2-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]anilino]pyrido[2,3-d]pyrimidine-6-carboxamide
CID 157511186

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[5-[(benzylamino)methyl]-2-pyridinyl]-2-(butylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[2-(butylamino)-5-[5-[(cyclopropylmethylamino)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[2-(butylamino)-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;2-[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-1-cyclohexylethanone;[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone;4-[[2-(butylamino)-5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[5-[5-[(benzylamino)methyl]-2-pyridinyl]-2-(butylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[2-(butylamino)-5-[5-[(cyclopropylmethylamino)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[2-(butylamino)-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;2-[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-1-cyclohexylethanone;[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone;4-[[2-(butylamino)-5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol (CID 158938919) is 4-[[5-[5-[(benzylamino)methyl]-2-pyridinyl]-2-(butylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[2-(butylamino)-5-[5-[(cyclopropylmethylamino)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[2-(butylamino)-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;2-[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-1-cyclohexylethanone;[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone;4-[[2-(butylamino)-5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[5-[5-[(benzylamino)methyl]-2-pyridinyl]-2-(butylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[2-(butylamino)-5-[5-[(cyclopropylmethylamino)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[2-(butylamino)-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;2-[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-1-cyclohexylethanone;[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone;4-[[2-(butylamino)-5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[5-[5-[(benzylamino)methyl]-2-pyridinyl]-2-(butylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[2-(butylamino)-5-[5-[(cyclopropylmethylamino)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[2-(butylamino)-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;2-[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-1-cyclohexylethanone;[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone;4-[[2-(butylamino)-5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol is CCCCNc1ncc(-c2ccc(C(=O)N3CCN(C)CC3)cn2)c(NC2CCC(O)CC2)n1.CCCCNc1ncc(-c2ccc(CC(=O)C3CCCCC3)cn2)c(NC2CCC(O)CC2)n1.CCCCNc1ncc(-c2ccc(CN3CCC(F)(F)CC3)cn2)c(NC2CCC(O)CC2)n1.CCCCNc1ncc(-c2ccc(CN3CCN(C)CC3)cn2)c(NC2CCC(O)CC2)n1.CCCCNc1ncc(-c2ccc(CNCC3CC3)cn2)c(NC2CCC(O)CC2)n1.CCCCNc1ncc(-c2ccc(CNCc3ccccc3)cn2)c(NC2CCC(O)CC2)n1.
What is the InChIKey of 4-[[5-[5-[(benzylamino)methyl]-2-pyridinyl]-2-(butylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[2-(butylamino)-5-[5-[(cyclopropylmethylamino)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[2-(butylamino)-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;2-[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-1-cyclohexylethanone;[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone;4-[[2-(butylamino)-5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The InChIKey is JJZURGHKTGUTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O.C27H39N5O2.C25H36F2N6O.C25H37N7O2.C25H39N7O.C24H36N6O/c1-2-3-15-29-27-31-19-24(26(33-27)32-22-10-12-23(34)13-11-22)25-14-9-21(18-30-25)17-28-16-20-7-5-4-6-8-20;1-2-3-15-28-27-30-18-23(26(32-27)31-21-10-12-22(33)13-11-21)24-14-9-19(17-29-24)16-25(34)20-7-5-4-6-8-20;1-2-3-12-28-24-30-16-21(23(32-24)31-19-5-7-20(34)8-6-19)22-9-4-18(15-29-22)17-33-13-10-25(26,27)11-14-33;1-3-4-11-26-25-28-17-21(23(30-25)29-19-6-8-20(33)9-7-19)22-10-5-18(16-27-22)24(34)32-14-12-31(2)13-15-32;1-3-4-11-26-25-28-17-22(24(30-25)29-20-6-8-21(33)9-7-20)23-10-5-19(16-27-23)18-32-14-12-31(2)13-15-32;1-2-3-12-26-24-28-16-21(23(30-24)29-19-7-9-20(31)10-8-19)22-11-6-18(15-27-22)14-25-13-17-4-5-17/h4-9,14,18-19,22-23,28,34H,2-3,10-13,15-17H2,1H3,(H2,29,31,32,33);9,14,17-18,20-22,33H,2-8,10-13,15-16H2,1H3,(H2,28,30,31,32);4,9,15-16,19-20,34H,2-3,5-8,10-14,17H2,1H3,(H2,28,30,31,32);5,10,16-17,19-20,33H,3-4,6-9,11-15H2,1-2H3,(H2,26,28,29,30);5,10,16-17,20-21,33H,3-4,6-9,11-15,18H2,1-2H3,(H2,26,28,29,30);6,11,15-17,19-20,25,31H,2-5,7-10,12-14H2,1H3,(H2,26,28,29,30).
What are the key properties of 4-[[5-[5-[(benzylamino)methyl]-2-pyridinyl]-2-(butylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[2-(butylamino)-5-[5-[(cyclopropylmethylamino)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[2-(butylamino)-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;2-[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-1-cyclohexylethanone;[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone;4-[[2-(butylamino)-5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol?
4-[[5-[5-[(benzylamino)methyl]-2-pyridinyl]-2-(butylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[2-(butylamino)-5-[5-[(cyclopropylmethylamino)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[2-(butylamino)-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;2-[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-1-cyclohexylethanone;[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone;4-[[2-(butylamino)-5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol has a molecular weight of 2746.71 g/mol, XLogP of 24.64, 58 rotatable bonds, 20 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[5-[(benzylamino)methyl]-2-pyridinyl]-2-(butylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[2-(butylamino)-5-[5-[(cyclopropylmethylamino)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[2-(butylamino)-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;2-[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-1-cyclohexylethanone;[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone;4-[[2-(butylamino)-5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 158938919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).