4-[[4-[[(1S,2S)-2-(dimethylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-4-[[4-[[(1S,2S)-2-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]cyclopentyl]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-[(4-morpholin-4-ylcyclohexyl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

C98H136F9N21O7 — CID 157404095

IUPAC4-[[4-[[(1S,2S)-2-(dimethylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-4-[[4-[[(1S,2S)-2-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]cyclopentyl]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-[(4-morpholin-4-ylcyclohexyl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCN1CCC(N(C)C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(C[C@@H]4CCC[C@@H]4C(=O)N(C)C)n3)cc2)CC1.CN1CCC(N(C)C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(C[C@@H]4CCC[C@@H]4C(=O)NC4CCC(N5CCOCC5)CC4)n3)cc2)CC1.CN1CCC(N(C)C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(C[C@@H]4CCC[C@@H]4C(=O)NCCCN4CCN(C)CC4)n3)cc2)CC1
InChIInChI=1S/C36H50F3N7O3.C34H49F3N8O2.C28H37F3N6O2/c1-44-16-14-28(15-17-44)45(2)34(48)24-6-8-27(9-7-24)42-35-40-23-31(36(37,38)39)32(43-35)22-25-4-3-5-30(25)33(47)41-26-10-12-29(13-11-26)46-18-20-49-21-19-46;1-42-16-12-27(13-17-42)44(3)32(47)24-8-10-26(11-9-24)40-33-39-23-29(34(35,36)37)30(41-33)22-25-6-4-7-28(25)31(46)38-14-5-15-45-20-18-43(2)19-21-45;1-35(2)26(39)22-7-5-6-19(22)16-24-23(28(29,30)31)17-32-27(34-24)33-20-10-8-18(9-11-20)25(38)37(4)21-12-14-36(3)15-13-21/h6-9,23,25-26,28-30H,3-5,10-22H2,1-2H3,(H,41,47)(H,40,42,43);8-11,23,25,27-28H,4-7,12-22H2,1-3H3,(H,38,46)(H,39,40,41);8-11,17,19,21-22H,5-7,12-16H2,1-4H3,(H,32,33,34)/t25-,26?,29?,30-;25-,28-;19-,22-/m000/s1
InChIKeyBNNAYLNPXAPGOU-JRTFRLRBSA-N
MW1891.29 g/mol
LogP13.69
Rot. Bonds27

About 4-[[4-[[(1S,2S)-2-(dimethylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-4-[[4-[[(1S,2S)-2-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]cyclopentyl]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-[(4-morpholin-4-ylcyclohexyl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

4-[[4-[[(1S,2S)-2-(dimethylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-4-[[4-[[(1S,2S)-2-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]cyclopentyl]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-[(4-morpholin-4-ylcyclohexyl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 157404095) has the molecular formula C98H136F9N21O7 and a molecular weight of 1891.29 g/mol. Its IUPAC name is 4-[[4-[[(1S,2S)-2-(dimethylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-4-[[4-[[(1S,2S)-2-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]cyclopentyl]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-[(4-morpholin-4-ylcyclohexyl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name4-[[4-[[(1S,2S)-2-(dimethylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-4-[[4-[[(1S,2S)-2-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]cyclopentyl]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-[(4-morpholin-4-ylcyclohexyl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
PubChem CID157404095
Molecular FormulaC98H136F9N21O7
Molecular Weight1891.29 g/mol
Exact Mass1890.08
IUPAC Name4-[[4-[[(1S,2S)-2-(dimethylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-4-[[4-[[(1S,2S)-2-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]cyclopentyl]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-[(4-morpholin-4-ylcyclohexyl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCN1CCC(N(C)C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(C[C@@H]4CCC[C@@H]4C(=O)N(C)C)n3)cc2)CC1.CN1CCC(N(C)C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(C[C@@H]4CCC[C@@H]4C(=O)NC4CCC(N5CCOCC5)CC4)n3)cc2)CC1.CN1CCC(N(C)C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(C[C@@H]4CCC[C@@H]4C(=O)NCCCN4CCN(C)CC4)n3)cc2)CC1
InChIInChI=1S/C36H50F3N7O3.C34H49F3N8O2.C28H37F3N6O2/c1-44-16-14-28(15-17-44)45(2)34(48)24-6-8-27(9-7-24)42-35-40-23-31(36(37,38)39)32(43-35)22-25-4-3-5-30(25)33(47)41-26-10-12-29(13-11-26)46-18-20-49-21-19-46;1-42-16-12-27(13-17-42)44(3)32(47)24-8-10-26(11-9-24)40-33-39-23-29(34(35,36)37)30(41-33)22-25-6-4-7-28(25)31(46)38-14-5-15-45-20-18-43(2)19-21-45;1-35(2)26(39)22-7-5-6-19(22)16-24-23(28(29,30)31)17-32-27(34-24)33-20-10-8-18(9-11-20)25(38)37(4)21-12-14-36(3)15-13-21/h6-9,23,25-26,28-30H,3-5,10-22H2,1-2H3,(H,41,47)(H,40,42,43);8-11,23,25,27-28H,4-7,12-22H2,1-3H3,(H,38,46)(H,39,40,41);8-11,17,19,21-22H,5-7,12-16H2,1-4H3,(H,32,33,34)/t25-,26?,29?,30-;25-,28-;19-,22-/m000/s1
InChIKeyBNNAYLNPXAPGOU-JRTFRLRBSA-N
XLogP13.69
TPSA281.54 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds27
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001891.29
LogP ≤ 513.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 4-[[4-[[(1S,2S)-2-(dimethylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-4-[[4-[[(1S,2S)-2-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]cyclopentyl]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-[(4-morpholin-4-ylcyclohexyl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide with MolForge

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Related Compounds

Benzamide, N-[2-methyl-5-(4-morpholinylmethyl)phenyl]-4-[[4-(2-pyridinyl)-5-(trifluoromethyl)-2-pyrimidinyl]amino]-
CID 127029266
ALP-POS-95f71980-19
CID 156906395
N-[4-(morpholine-4-carbonyl)phenyl]-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide
CID 155525025
4-(dimethylamino)-N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide
CID 40776973
4-(4-ethylpiperazin-1-yl)-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyridin-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 24743124
4-[[4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide
CID 57333972
4-[[2-fluoro-4-(4-morpholin-4-yl-7-pyridin-3-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]-N,N-dimethylbenzamide
CID 57334574
4-[[2-fluoro-4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide
CID 57334725
1-[4(6-Fluoro-4-morpholin-4-yl-7-pyridin-3-yl-quinazolin-2-yl)-phenyl]-3-[4-(4-methyl-piperazine-1-carbonyl)-phenyl]-urea
CID 57334875
4-[[5-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]-2-pyridinyl]carbamoylamino]-N,N-dimethylbenzamide
CID 57334879
2-fluoro-4-[[4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide
CID 57335189
4-[[3-fluoro-4-[7-(2-methoxypyrimidin-5-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide
CID 57335631

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[(1S,2S)-2-(dimethylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-4-[[4-[[(1S,2S)-2-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]cyclopentyl]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-[(4-morpholin-4-ylcyclohexyl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 4-[[4-[[(1S,2S)-2-(dimethylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-4-[[4-[[(1S,2S)-2-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]cyclopentyl]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-[(4-morpholin-4-ylcyclohexyl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 157404095) is 4-[[4-[[(1S,2S)-2-(dimethylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-4-[[4-[[(1S,2S)-2-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]cyclopentyl]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-[(4-morpholin-4-ylcyclohexyl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 4-[[4-[[(1S,2S)-2-(dimethylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-4-[[4-[[(1S,2S)-2-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]cyclopentyl]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-[(4-morpholin-4-ylcyclohexyl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 4-[[4-[[(1S,2S)-2-(dimethylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-4-[[4-[[(1S,2S)-2-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]cyclopentyl]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-[(4-morpholin-4-ylcyclohexyl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is CN1CCC(N(C)C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(C[C@@H]4CCC[C@@H]4C(=O)N(C)C)n3)cc2)CC1.CN1CCC(N(C)C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(C[C@@H]4CCC[C@@H]4C(=O)NC4CCC(N5CCOCC5)CC4)n3)cc2)CC1.CN1CCC(N(C)C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(C[C@@H]4CCC[C@@H]4C(=O)NCCCN4CCN(C)CC4)n3)cc2)CC1.
What is the InChIKey of 4-[[4-[[(1S,2S)-2-(dimethylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-4-[[4-[[(1S,2S)-2-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]cyclopentyl]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-[(4-morpholin-4-ylcyclohexyl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is BNNAYLNPXAPGOU-JRTFRLRBSA-N. The full InChI is InChI=1S/C36H50F3N7O3.C34H49F3N8O2.C28H37F3N6O2/c1-44-16-14-28(15-17-44)45(2)34(48)24-6-8-27(9-7-24)42-35-40-23-31(36(37,38)39)32(43-35)22-25-4-3-5-30(25)33(47)41-26-10-12-29(13-11-26)46-18-20-49-21-19-46;1-42-16-12-27(13-17-42)44(3)32(47)24-8-10-26(11-9-24)40-33-39-23-29(34(35,36)37)30(41-33)22-25-6-4-7-28(25)31(46)38-14-5-15-45-20-18-43(2)19-21-45;1-35(2)26(39)22-7-5-6-19(22)16-24-23(28(29,30)31)17-32-27(34-24)33-20-10-8-18(9-11-20)25(38)37(4)21-12-14-36(3)15-13-21/h6-9,23,25-26,28-30H,3-5,10-22H2,1-2H3,(H,41,47)(H,40,42,43);8-11,23,25,27-28H,4-7,12-22H2,1-3H3,(H,38,46)(H,39,40,41);8-11,17,19,21-22H,5-7,12-16H2,1-4H3,(H,32,33,34)/t25-,26?,29?,30-;25-,28-;19-,22-/m000/s1.
What are the key properties of 4-[[4-[[(1S,2S)-2-(dimethylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-4-[[4-[[(1S,2S)-2-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]cyclopentyl]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-[(4-morpholin-4-ylcyclohexyl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
4-[[4-[[(1S,2S)-2-(dimethylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-4-[[4-[[(1S,2S)-2-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]cyclopentyl]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-[(4-morpholin-4-ylcyclohexyl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 1891.29 g/mol, XLogP of 13.69, 27 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[(1S,2S)-2-(dimethylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-4-[[4-[[(1S,2S)-2-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]cyclopentyl]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-[(4-morpholin-4-ylcyclohexyl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 157404095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).