bis(6-[[(1R,2S)-2-aminocyclohexyl]amino]-5-fluoro-2-[4-(1-methylpiperidin-4-yl)anilino]pyridine-3-carboxamide);tert-butyl N-[(1S,2R)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[5-cyano-3-fluoro-6-[4-(1-methylpiperidin-4-yl)anilino]-2-pyridinyl]amino]cyclohexyl]carbamate;4-(1-methylpiperidin-4-yl)aniline

C106H145ClF4N24O6 — CID 158205564

IUPACbis(6-[[(1R,2S)-2-aminocyclohexyl]amino]-5-fluoro-2-[4-(1-methylpiperidin-4-yl)anilino]pyridine-3-carboxamide);tert-butyl N-[(1S,2R)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[5-cyano-3-fluoro-6-[4-(1-methylpiperidin-4-yl)anilino]-2-pyridinyl]amino]cyclohexyl]carbamate;4-(1-methylpiperidin-4-yl)aniline
SMILESCC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1Nc1nc(Cl)c(C#N)cc1F.CN1CCC(c2ccc(N)cc2)CC1.CN1CCC(c2ccc(Nc3nc(N[C@@H]4CCCC[C@@H]4N)c(F)cc3C(N)=O)cc2)CC1.CN1CCC(c2ccc(Nc3nc(N[C@@H]4CCCC[C@@H]4N)c(F)cc3C(N)=O)cc2)CC1.CN1CCC(c2ccc(Nc3nc(N[C@@H]4CCCC[C@@H]4NC(=O)OC(C)(C)C)c(F)cc3C#N)cc2)CC1
InChIInChI=1S/C29H39FN6O2.2C24H33FN6O.C17H22ClFN4O2.C12H18N2/c1-29(2,3)38-28(37)34-25-8-6-5-7-24(25)33-27-23(30)17-21(18-31)26(35-27)32-22-11-9-19(10-12-22)20-13-15-36(4)16-14-20;2*1-31-12-10-16(11-13-31)15-6-8-17(9-7-15)28-23-18(22(27)32)14-19(25)24(30-23)29-21-5-3-2-4-20(21)26;1-17(2,3)25-16(24)22-13-7-5-4-6-12(13)21-15-11(19)8-10(9-20)14(18)23-15;1-14-8-6-11(7-9-14)10-2-4-12(13)5-3-10/h9-12,17,20,24-25H,5-8,13-16H2,1-4H3,(H,34,37)(H2,32,33,35);2*6-9,14,16,20-21H,2-5,10-13,26H2,1H3,(H2,27,32)(H2,28,29,30);8,12-13H,4-7H2,1-3H3,(H,21,23)(H,22,24);2-5,11H,6-9,13H2,1H3/t24-,25+;2*20-,21+;12-,13+;/m1001./s1
InChIKeyGBLNZSHSAFQONF-HDWMJVNESA-N
MW1962.93 g/mol
LogP19.07
Rot. Bonds22

About bis(6-[[(1R,2S)-2-aminocyclohexyl]amino]-5-fluoro-2-[4-(1-methylpiperidin-4-yl)anilino]pyridine-3-carboxamide);tert-butyl N-[(1S,2R)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[5-cyano-3-fluoro-6-[4-(1-methylpiperidin-4-yl)anilino]-2-pyridinyl]amino]cyclohexyl]carbamate;4-(1-methylpiperidin-4-yl)aniline

bis(6-[[(1R,2S)-2-aminocyclohexyl]amino]-5-fluoro-2-[4-(1-methylpiperidin-4-yl)anilino]pyridine-3-carboxamide);tert-butyl N-[(1S,2R)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[5-cyano-3-fluoro-6-[4-(1-methylpiperidin-4-yl)anilino]-2-pyridinyl]amino]cyclohexyl]carbamate;4-(1-methylpiperidin-4-yl)aniline (PubChem CID 158205564) has the molecular formula C106H145ClF4N24O6 and a molecular weight of 1962.93 g/mol. Its IUPAC name is bis(6-[[(1R,2S)-2-aminocyclohexyl]amino]-5-fluoro-2-[4-(1-methylpiperidin-4-yl)anilino]pyridine-3-carboxamide);tert-butyl N-[(1S,2R)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[5-cyano-3-fluoro-6-[4-(1-methylpiperidin-4-yl)anilino]-2-pyridinyl]amino]cyclohexyl]carbamate;4-(1-methylpiperidin-4-yl)aniline.

Molecular Properties

Compound Namebis(6-[[(1R,2S)-2-aminocyclohexyl]amino]-5-fluoro-2-[4-(1-methylpiperidin-4-yl)anilino]pyridine-3-carboxamide);tert-butyl N-[(1S,2R)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[5-cyano-3-fluoro-6-[4-(1-methylpiperidin-4-yl)anilino]-2-pyridinyl]amino]cyclohexyl]carbamate;4-(1-methylpiperidin-4-yl)aniline
PubChem CID158205564
Molecular FormulaC106H145ClF4N24O6
Molecular Weight1962.93 g/mol
Exact Mass1961.14
IUPAC Namebis(6-[[(1R,2S)-2-aminocyclohexyl]amino]-5-fluoro-2-[4-(1-methylpiperidin-4-yl)anilino]pyridine-3-carboxamide);tert-butyl N-[(1S,2R)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[5-cyano-3-fluoro-6-[4-(1-methylpiperidin-4-yl)anilino]-2-pyridinyl]amino]cyclohexyl]carbamate;4-(1-methylpiperidin-4-yl)aniline
SMILESCC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1Nc1nc(Cl)c(C#N)cc1F.CN1CCC(c2ccc(N)cc2)CC1.CN1CCC(c2ccc(Nc3nc(N[C@@H]4CCCC[C@@H]4N)c(F)cc3C(N)=O)cc2)CC1.CN1CCC(c2ccc(Nc3nc(N[C@@H]4CCCC[C@@H]4N)c(F)cc3C(N)=O)cc2)CC1.CN1CCC(c2ccc(Nc3nc(N[C@@H]4CCCC[C@@H]4NC(=O)OC(C)(C)C)c(F)cc3C#N)cc2)CC1
InChIInChI=1S/C29H39FN6O2.2C24H33FN6O.C17H22ClFN4O2.C12H18N2/c1-29(2,3)38-28(37)34-25-8-6-5-7-24(25)33-27-23(30)17-21(18-31)26(35-27)32-22-11-9-19(10-12-22)20-13-15-36(4)16-14-20;2*1-31-12-10-16(11-13-31)15-6-8-17(9-7-15)28-23-18(22(27)32)14-19(25)24(30-23)29-21-5-3-2-4-20(21)26;1-17(2,3)25-16(24)22-13-7-5-4-6-12(13)21-15-11(19)8-10(9-20)14(18)23-15;1-14-8-6-11(7-9-14)10-2-4-12(13)5-3-10/h9-12,17,20,24-25H,5-8,13-16H2,1-4H3,(H,34,37)(H2,32,33,35);2*6-9,14,16,20-21H,2-5,10-13,26H2,1H3,(H2,27,32)(H2,28,29,30);8,12-13H,4-7H2,1-3H3,(H,21,23)(H,22,24);2-5,11H,6-9,13H2,1H3/t24-,25+;2*20-,21+;12-,13+;/m1001./s1
InChIKeyGBLNZSHSAFQONF-HDWMJVNESA-N
XLogP19.07
TPSA437.21 Ų
H-Bond Donors14
H-Bond Acceptors26
Rotatable Bonds22
Heavy Atoms141
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001962.93
LogP ≤ 519.07
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze bis(6-[[(1R,2S)-2-aminocyclohexyl]amino]-5-fluoro-2-[4-(1-methylpiperidin-4-yl)anilino]pyridine-3-carboxamide);tert-butyl N-[(1S,2R)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[5-cyano-3-fluoro-6-[4-(1-methylpiperidin-4-yl)anilino]-2-pyridinyl]amino]cyclohexyl]carbamate;4-(1-methylpiperidin-4-yl)aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(6-[[(1R,2S)-2-aminocyclohexyl]amino]-5-fluoro-2-[4-(1-methylpiperidin-4-yl)anilino]pyridine-3-carboxamide);tert-butyl N-[(1S,2R)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[5-cyano-3-fluoro-6-[4-(1-methylpiperidin-4-yl)anilino]-2-pyridinyl]amino]cyclohexyl]carbamate;4-(1-methylpiperidin-4-yl)aniline?
The IUPAC name of bis(6-[[(1R,2S)-2-aminocyclohexyl]amino]-5-fluoro-2-[4-(1-methylpiperidin-4-yl)anilino]pyridine-3-carboxamide);tert-butyl N-[(1S,2R)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[5-cyano-3-fluoro-6-[4-(1-methylpiperidin-4-yl)anilino]-2-pyridinyl]amino]cyclohexyl]carbamate;4-(1-methylpiperidin-4-yl)aniline (CID 158205564) is bis(6-[[(1R,2S)-2-aminocyclohexyl]amino]-5-fluoro-2-[4-(1-methylpiperidin-4-yl)anilino]pyridine-3-carboxamide);tert-butyl N-[(1S,2R)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[5-cyano-3-fluoro-6-[4-(1-methylpiperidin-4-yl)anilino]-2-pyridinyl]amino]cyclohexyl]carbamate;4-(1-methylpiperidin-4-yl)aniline.
What is the SMILES notation for bis(6-[[(1R,2S)-2-aminocyclohexyl]amino]-5-fluoro-2-[4-(1-methylpiperidin-4-yl)anilino]pyridine-3-carboxamide);tert-butyl N-[(1S,2R)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[5-cyano-3-fluoro-6-[4-(1-methylpiperidin-4-yl)anilino]-2-pyridinyl]amino]cyclohexyl]carbamate;4-(1-methylpiperidin-4-yl)aniline?
The canonical SMILES for bis(6-[[(1R,2S)-2-aminocyclohexyl]amino]-5-fluoro-2-[4-(1-methylpiperidin-4-yl)anilino]pyridine-3-carboxamide);tert-butyl N-[(1S,2R)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[5-cyano-3-fluoro-6-[4-(1-methylpiperidin-4-yl)anilino]-2-pyridinyl]amino]cyclohexyl]carbamate;4-(1-methylpiperidin-4-yl)aniline is CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1Nc1nc(Cl)c(C#N)cc1F.CN1CCC(c2ccc(N)cc2)CC1.CN1CCC(c2ccc(Nc3nc(N[C@@H]4CCCC[C@@H]4N)c(F)cc3C(N)=O)cc2)CC1.CN1CCC(c2ccc(Nc3nc(N[C@@H]4CCCC[C@@H]4N)c(F)cc3C(N)=O)cc2)CC1.CN1CCC(c2ccc(Nc3nc(N[C@@H]4CCCC[C@@H]4NC(=O)OC(C)(C)C)c(F)cc3C#N)cc2)CC1.
What is the InChIKey of bis(6-[[(1R,2S)-2-aminocyclohexyl]amino]-5-fluoro-2-[4-(1-methylpiperidin-4-yl)anilino]pyridine-3-carboxamide);tert-butyl N-[(1S,2R)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[5-cyano-3-fluoro-6-[4-(1-methylpiperidin-4-yl)anilino]-2-pyridinyl]amino]cyclohexyl]carbamate;4-(1-methylpiperidin-4-yl)aniline?
The InChIKey is GBLNZSHSAFQONF-HDWMJVNESA-N. The full InChI is InChI=1S/C29H39FN6O2.2C24H33FN6O.C17H22ClFN4O2.C12H18N2/c1-29(2,3)38-28(37)34-25-8-6-5-7-24(25)33-27-23(30)17-21(18-31)26(35-27)32-22-11-9-19(10-12-22)20-13-15-36(4)16-14-20;2*1-31-12-10-16(11-13-31)15-6-8-17(9-7-15)28-23-18(22(27)32)14-19(25)24(30-23)29-21-5-3-2-4-20(21)26;1-17(2,3)25-16(24)22-13-7-5-4-6-12(13)21-15-11(19)8-10(9-20)14(18)23-15;1-14-8-6-11(7-9-14)10-2-4-12(13)5-3-10/h9-12,17,20,24-25H,5-8,13-16H2,1-4H3,(H,34,37)(H2,32,33,35);2*6-9,14,16,20-21H,2-5,10-13,26H2,1H3,(H2,27,32)(H2,28,29,30);8,12-13H,4-7H2,1-3H3,(H,21,23)(H,22,24);2-5,11H,6-9,13H2,1H3/t24-,25+;2*20-,21+;12-,13+;/m1001./s1.
What are the key properties of bis(6-[[(1R,2S)-2-aminocyclohexyl]amino]-5-fluoro-2-[4-(1-methylpiperidin-4-yl)anilino]pyridine-3-carboxamide);tert-butyl N-[(1S,2R)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[5-cyano-3-fluoro-6-[4-(1-methylpiperidin-4-yl)anilino]-2-pyridinyl]amino]cyclohexyl]carbamate;4-(1-methylpiperidin-4-yl)aniline?
bis(6-[[(1R,2S)-2-aminocyclohexyl]amino]-5-fluoro-2-[4-(1-methylpiperidin-4-yl)anilino]pyridine-3-carboxamide);tert-butyl N-[(1S,2R)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[5-cyano-3-fluoro-6-[4-(1-methylpiperidin-4-yl)anilino]-2-pyridinyl]amino]cyclohexyl]carbamate;4-(1-methylpiperidin-4-yl)aniline has a molecular weight of 1962.93 g/mol, XLogP of 19.07, 22 rotatable bonds, 14 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-[[(1R,2S)-2-aminocyclohexyl]amino]-5-fluoro-2-[4-(1-methylpiperidin-4-yl)anilino]pyridine-3-carboxamide);tert-butyl N-[(1S,2R)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[5-cyano-3-fluoro-6-[4-(1-methylpiperidin-4-yl)anilino]-2-pyridinyl]amino]cyclohexyl]carbamate;4-(1-methylpiperidin-4-yl)aniline is sourced from PubChem (CID 158205564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).