N-(1-bicyclo[1.1.1]pentanyl)-N-methyl-2-(methylamino)-5-[2-(pyrimidin-4-ylamino)-4-pyridinyl]pyridine-3-carboxamide;N-[4-[6-chloro-5-[(2,4-difluorophenyl)sulfonylmethyl]-4-methyl-3-pyridinyl]-2-pyridinyl]-2,6-dimethylpyrimidin-4-amine;(3,3-difluoroazetidin-1-yl)-[2-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]methanone;N-[4-[5-[(2,4-difluorophenyl)sulfonylmethyl]-6-methyl-3-pyridinyl]-1-hydroxy-2-pyridinylidene]acetamide;N-[4-[5-(dimethylsulfamoylamino)-6-methoxy-3-pyridinyl]-2-pyridinyl]acetamide

C101H97ClF6N26O12S3 — CID 160591553

IUPACN-(1-bicyclo[1.1.1]pentanyl)-N-methyl-2-(methylamino)-5-[2-(pyrimidin-4-ylamino)-4-pyridinyl]pyridine-3-carboxamide;N-[4-[6-chloro-5-[(2,4-difluorophenyl)sulfonylmethyl]-4-methyl-3-pyridinyl]-2-pyridinyl]-2,6-dimethylpyrimidin-4-amine;(3,3-difluoroazetidin-1-yl)-[2-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]methanone;N-[4-[5-[(2,4-difluorophenyl)sulfonylmethyl]-6-methyl-3-pyridinyl]-1-hydroxy-2-pyridinylidene]acetamide;N-[4-[5-(dimethylsulfamoylamino)-6-methoxy-3-pyridinyl]-2-pyridinyl]acetamide
SMILESCC(=O)/N=c1\cc(-c2cnc(C)c(CS(=O)(=O)c3ccc(F)cc3F)c2)ccn1O.CNc1ncc(-c2ccnc(Nc3ccncn3)c2)cc1C(=O)N(C)C12CC(C1)C2.COc1ncc(-c2ccnc(NC(C)=O)c2)cc1NS(=O)(=O)N(C)C.Cc1cc(Nc2cc(-c3cnc(Cl)c(CS(=O)(=O)c4ccc(F)cc4F)c3C)ccn2)nc(C)n1.Cc1nccc(Nc2cc(-c3cnc(C)c(C(=O)N4CC(F)(F)C4)c3)ccn2)n1
InChIInChI=1S/C24H20ClF2N5O2S.C22H23N7O.C20H18F2N6O.C20H17F2N3O4S.C15H19N5O4S/c1-13-8-23(31-15(3)30-13)32-22-9-16(6-7-28-22)18-11-29-24(25)19(14(18)2)12-35(33,34)21-5-4-17(26)10-20(21)27;1-23-20-17(21(30)29(2)22-9-14(10-22)11-22)7-16(12-26-20)15-3-6-25-19(8-15)28-18-4-5-24-13-27-18;1-12-16(19(29)28-10-20(21,22)11-28)7-15(9-25-12)14-3-5-24-18(8-14)27-17-4-6-23-13(2)26-17;1-12-16(11-30(28,29)19-4-3-17(21)9-18(19)22)7-15(10-23-12)14-5-6-25(27)20(8-14)24-13(2)26;1-10(21)18-14-8-11(5-6-16-14)12-7-13(15(24-4)17-9-12)19-25(22,23)20(2)3/h4-11H,12H2,1-3H3,(H,28,30,31,32);3-8,12-14H,9-11H2,1-2H3,(H,23,26)(H,24,25,27,28);3-9H,10-11H2,1-2H3,(H,23,24,26,27);3-10,27H,11H2,1-2H3;5-9,19H,1-4H3,(H,16,18,21)/b;;;24-20+;
InChIKeyOBSZJMPWMFXMPZ-BVHNHGDLSA-N
MW2112.70 g/mol
LogP16.36
Rot. Bonds26

About N-(1-bicyclo[1.1.1]pentanyl)-N-methyl-2-(methylamino)-5-[2-(pyrimidin-4-ylamino)-4-pyridinyl]pyridine-3-carboxamide;N-[4-[6-chloro-5-[(2,4-difluorophenyl)sulfonylmethyl]-4-methyl-3-pyridinyl]-2-pyridinyl]-2,6-dimethylpyrimidin-4-amine;(3,3-difluoroazetidin-1-yl)-[2-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]methanone;N-[4-[5-[(2,4-difluorophenyl)sulfonylmethyl]-6-methyl-3-pyridinyl]-1-hydroxy-2-pyridinylidene]acetamide;N-[4-[5-(dimethylsulfamoylamino)-6-methoxy-3-pyridinyl]-2-pyridinyl]acetamide

N-(1-bicyclo[1.1.1]pentanyl)-N-methyl-2-(methylamino)-5-[2-(pyrimidin-4-ylamino)-4-pyridinyl]pyridine-3-carboxamide;N-[4-[6-chloro-5-[(2,4-difluorophenyl)sulfonylmethyl]-4-methyl-3-pyridinyl]-2-pyridinyl]-2,6-dimethylpyrimidin-4-amine;(3,3-difluoroazetidin-1-yl)-[2-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]methanone;N-[4-[5-[(2,4-difluorophenyl)sulfonylmethyl]-6-methyl-3-pyridinyl]-1-hydroxy-2-pyridinylidene]acetamide;N-[4-[5-(dimethylsulfamoylamino)-6-methoxy-3-pyridinyl]-2-pyridinyl]acetamide (PubChem CID 160591553) has the molecular formula C101H97ClF6N26O12S3 and a molecular weight of 2112.70 g/mol. Its IUPAC name is N-(1-bicyclo[1.1.1]pentanyl)-N-methyl-2-(methylamino)-5-[2-(pyrimidin-4-ylamino)-4-pyridinyl]pyridine-3-carboxamide;N-[4-[6-chloro-5-[(2,4-difluorophenyl)sulfonylmethyl]-4-methyl-3-pyridinyl]-2-pyridinyl]-2,6-dimethylpyrimidin-4-amine;(3,3-difluoroazetidin-1-yl)-[2-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]methanone;N-[4-[5-[(2,4-difluorophenyl)sulfonylmethyl]-6-methyl-3-pyridinyl]-1-hydroxy-2-pyridinylidene]acetamide;N-[4-[5-(dimethylsulfamoylamino)-6-methoxy-3-pyridinyl]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-(1-bicyclo[1.1.1]pentanyl)-N-methyl-2-(methylamino)-5-[2-(pyrimidin-4-ylamino)-4-pyridinyl]pyridine-3-carboxamide;N-[4-[6-chloro-5-[(2,4-difluorophenyl)sulfonylmethyl]-4-methyl-3-pyridinyl]-2-pyridinyl]-2,6-dimethylpyrimidin-4-amine;(3,3-difluoroazetidin-1-yl)-[2-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]methanone;N-[4-[5-[(2,4-difluorophenyl)sulfonylmethyl]-6-methyl-3-pyridinyl]-1-hydroxy-2-pyridinylidene]acetamide;N-[4-[5-(dimethylsulfamoylamino)-6-methoxy-3-pyridinyl]-2-pyridinyl]acetamide
PubChem CID160591553
Molecular FormulaC101H97ClF6N26O12S3
Molecular Weight2112.70 g/mol
Exact Mass2110.65
IUPAC NameN-(1-bicyclo[1.1.1]pentanyl)-N-methyl-2-(methylamino)-5-[2-(pyrimidin-4-ylamino)-4-pyridinyl]pyridine-3-carboxamide;N-[4-[6-chloro-5-[(2,4-difluorophenyl)sulfonylmethyl]-4-methyl-3-pyridinyl]-2-pyridinyl]-2,6-dimethylpyrimidin-4-amine;(3,3-difluoroazetidin-1-yl)-[2-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]methanone;N-[4-[5-[(2,4-difluorophenyl)sulfonylmethyl]-6-methyl-3-pyridinyl]-1-hydroxy-2-pyridinylidene]acetamide;N-[4-[5-(dimethylsulfamoylamino)-6-methoxy-3-pyridinyl]-2-pyridinyl]acetamide
SMILESCC(=O)/N=c1\cc(-c2cnc(C)c(CS(=O)(=O)c3ccc(F)cc3F)c2)ccn1O.CNc1ncc(-c2ccnc(Nc3ccncn3)c2)cc1C(=O)N(C)C12CC(C1)C2.COc1ncc(-c2ccnc(NC(C)=O)c2)cc1NS(=O)(=O)N(C)C.Cc1cc(Nc2cc(-c3cnc(Cl)c(CS(=O)(=O)c4ccc(F)cc4F)c3C)ccn2)nc(C)n1.Cc1nccc(Nc2cc(-c3cnc(C)c(C(=O)N4CC(F)(F)C4)c3)ccn2)n1
InChIInChI=1S/C24H20ClF2N5O2S.C22H23N7O.C20H18F2N6O.C20H17F2N3O4S.C15H19N5O4S/c1-13-8-23(31-15(3)30-13)32-22-9-16(6-7-28-22)18-11-29-24(25)19(14(18)2)12-35(33,34)21-5-4-17(26)10-20(21)27;1-23-20-17(21(30)29(2)22-9-14(10-22)11-22)7-16(12-26-20)15-3-6-25-19(8-15)28-18-4-5-24-13-27-18;1-12-16(19(29)28-10-20(21,22)11-28)7-15(9-25-12)14-3-5-24-18(8-14)27-17-4-6-23-13(2)26-17;1-12-16(11-30(28,29)19-4-3-17(21)9-18(19)22)7-15(10-23-12)14-5-6-25(27)20(8-14)24-13(2)26;1-10(21)18-14-8-11(5-6-16-14)12-7-13(15(24-4)17-9-12)19-25(22,23)20(2)3/h4-11H,12H2,1-3H3,(H,28,30,31,32);3-8,12-14H,9-11H2,1-2H3,(H,23,26)(H,24,25,27,28);3-9H,10-11H2,1-2H3,(H,23,24,26,27);3-10,27H,11H2,1-2H3;5-9,19H,1-4H3,(H,16,18,21)/b;;;24-20+;
InChIKeyOBSZJMPWMFXMPZ-BVHNHGDLSA-N
XLogP16.36
TPSA492.70 Ų
H-Bond Donors7
H-Bond Acceptors32
Rotatable Bonds26
Heavy Atoms149
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002112.70
LogP ≤ 516.36
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze N-(1-bicyclo[1.1.1]pentanyl)-N-methyl-2-(methylamino)-5-[2-(pyrimidin-4-ylamino)-4-pyridinyl]pyridine-3-carboxamide;N-[4-[6-chloro-5-[(2,4-difluorophenyl)sulfonylmethyl]-4-methyl-3-pyridinyl]-2-pyridinyl]-2,6-dimethylpyrimidin-4-amine;(3,3-difluoroazetidin-1-yl)-[2-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]methanone;N-[4-[5-[(2,4-difluorophenyl)sulfonylmethyl]-6-methyl-3-pyridinyl]-1-hydroxy-2-pyridinylidene]acetamide;N-[4-[5-(dimethylsulfamoylamino)-6-methoxy-3-pyridinyl]-2-pyridinyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(1-bicyclo[1.1.1]pentanyl)-N-methyl-2-(methylamino)-5-[2-(pyrimidin-4-ylamino)-4-pyridinyl]pyridine-3-carboxamide;N-[4-[6-chloro-5-[(2,4-difluorophenyl)sulfonylmethyl]-4-methyl-3-pyridinyl]-2-pyridinyl]-2,6-dimethylpyrimidin-4-amine;(3,3-difluoroazetidin-1-yl)-[2-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]methanone;N-[4-[5-[(2,4-difluorophenyl)sulfonylmethyl]-6-methyl-3-pyridinyl]-1-hydroxy-2-pyridinylidene]acetamide;N-[4-[5-(dimethylsulfamoylamino)-6-methoxy-3-pyridinyl]-2-pyridinyl]acetamide?
The IUPAC name of N-(1-bicyclo[1.1.1]pentanyl)-N-methyl-2-(methylamino)-5-[2-(pyrimidin-4-ylamino)-4-pyridinyl]pyridine-3-carboxamide;N-[4-[6-chloro-5-[(2,4-difluorophenyl)sulfonylmethyl]-4-methyl-3-pyridinyl]-2-pyridinyl]-2,6-dimethylpyrimidin-4-amine;(3,3-difluoroazetidin-1-yl)-[2-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]methanone;N-[4-[5-[(2,4-difluorophenyl)sulfonylmethyl]-6-methyl-3-pyridinyl]-1-hydroxy-2-pyridinylidene]acetamide;N-[4-[5-(dimethylsulfamoylamino)-6-methoxy-3-pyridinyl]-2-pyridinyl]acetamide (CID 160591553) is N-(1-bicyclo[1.1.1]pentanyl)-N-methyl-2-(methylamino)-5-[2-(pyrimidin-4-ylamino)-4-pyridinyl]pyridine-3-carboxamide;N-[4-[6-chloro-5-[(2,4-difluorophenyl)sulfonylmethyl]-4-methyl-3-pyridinyl]-2-pyridinyl]-2,6-dimethylpyrimidin-4-amine;(3,3-difluoroazetidin-1-yl)-[2-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]methanone;N-[4-[5-[(2,4-difluorophenyl)sulfonylmethyl]-6-methyl-3-pyridinyl]-1-hydroxy-2-pyridinylidene]acetamide;N-[4-[5-(dimethylsulfamoylamino)-6-methoxy-3-pyridinyl]-2-pyridinyl]acetamide.
What is the SMILES notation for N-(1-bicyclo[1.1.1]pentanyl)-N-methyl-2-(methylamino)-5-[2-(pyrimidin-4-ylamino)-4-pyridinyl]pyridine-3-carboxamide;N-[4-[6-chloro-5-[(2,4-difluorophenyl)sulfonylmethyl]-4-methyl-3-pyridinyl]-2-pyridinyl]-2,6-dimethylpyrimidin-4-amine;(3,3-difluoroazetidin-1-yl)-[2-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]methanone;N-[4-[5-[(2,4-difluorophenyl)sulfonylmethyl]-6-methyl-3-pyridinyl]-1-hydroxy-2-pyridinylidene]acetamide;N-[4-[5-(dimethylsulfamoylamino)-6-methoxy-3-pyridinyl]-2-pyridinyl]acetamide?
The canonical SMILES for N-(1-bicyclo[1.1.1]pentanyl)-N-methyl-2-(methylamino)-5-[2-(pyrimidin-4-ylamino)-4-pyridinyl]pyridine-3-carboxamide;N-[4-[6-chloro-5-[(2,4-difluorophenyl)sulfonylmethyl]-4-methyl-3-pyridinyl]-2-pyridinyl]-2,6-dimethylpyrimidin-4-amine;(3,3-difluoroazetidin-1-yl)-[2-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]methanone;N-[4-[5-[(2,4-difluorophenyl)sulfonylmethyl]-6-methyl-3-pyridinyl]-1-hydroxy-2-pyridinylidene]acetamide;N-[4-[5-(dimethylsulfamoylamino)-6-methoxy-3-pyridinyl]-2-pyridinyl]acetamide is CC(=O)/N=c1\cc(-c2cnc(C)c(CS(=O)(=O)c3ccc(F)cc3F)c2)ccn1O.CNc1ncc(-c2ccnc(Nc3ccncn3)c2)cc1C(=O)N(C)C12CC(C1)C2.COc1ncc(-c2ccnc(NC(C)=O)c2)cc1NS(=O)(=O)N(C)C.Cc1cc(Nc2cc(-c3cnc(Cl)c(CS(=O)(=O)c4ccc(F)cc4F)c3C)ccn2)nc(C)n1.Cc1nccc(Nc2cc(-c3cnc(C)c(C(=O)N4CC(F)(F)C4)c3)ccn2)n1.
What is the InChIKey of N-(1-bicyclo[1.1.1]pentanyl)-N-methyl-2-(methylamino)-5-[2-(pyrimidin-4-ylamino)-4-pyridinyl]pyridine-3-carboxamide;N-[4-[6-chloro-5-[(2,4-difluorophenyl)sulfonylmethyl]-4-methyl-3-pyridinyl]-2-pyridinyl]-2,6-dimethylpyrimidin-4-amine;(3,3-difluoroazetidin-1-yl)-[2-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]methanone;N-[4-[5-[(2,4-difluorophenyl)sulfonylmethyl]-6-methyl-3-pyridinyl]-1-hydroxy-2-pyridinylidene]acetamide;N-[4-[5-(dimethylsulfamoylamino)-6-methoxy-3-pyridinyl]-2-pyridinyl]acetamide?
The InChIKey is OBSZJMPWMFXMPZ-BVHNHGDLSA-N. The full InChI is InChI=1S/C24H20ClF2N5O2S.C22H23N7O.C20H18F2N6O.C20H17F2N3O4S.C15H19N5O4S/c1-13-8-23(31-15(3)30-13)32-22-9-16(6-7-28-22)18-11-29-24(25)19(14(18)2)12-35(33,34)21-5-4-17(26)10-20(21)27;1-23-20-17(21(30)29(2)22-9-14(10-22)11-22)7-16(12-26-20)15-3-6-25-19(8-15)28-18-4-5-24-13-27-18;1-12-16(19(29)28-10-20(21,22)11-28)7-15(9-25-12)14-3-5-24-18(8-14)27-17-4-6-23-13(2)26-17;1-12-16(11-30(28,29)19-4-3-17(21)9-18(19)22)7-15(10-23-12)14-5-6-25(27)20(8-14)24-13(2)26;1-10(21)18-14-8-11(5-6-16-14)12-7-13(15(24-4)17-9-12)19-25(22,23)20(2)3/h4-11H,12H2,1-3H3,(H,28,30,31,32);3-8,12-14H,9-11H2,1-2H3,(H,23,26)(H,24,25,27,28);3-9H,10-11H2,1-2H3,(H,23,24,26,27);3-10,27H,11H2,1-2H3;5-9,19H,1-4H3,(H,16,18,21)/b;;;24-20+;.
What are the key properties of N-(1-bicyclo[1.1.1]pentanyl)-N-methyl-2-(methylamino)-5-[2-(pyrimidin-4-ylamino)-4-pyridinyl]pyridine-3-carboxamide;N-[4-[6-chloro-5-[(2,4-difluorophenyl)sulfonylmethyl]-4-methyl-3-pyridinyl]-2-pyridinyl]-2,6-dimethylpyrimidin-4-amine;(3,3-difluoroazetidin-1-yl)-[2-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]methanone;N-[4-[5-[(2,4-difluorophenyl)sulfonylmethyl]-6-methyl-3-pyridinyl]-1-hydroxy-2-pyridinylidene]acetamide;N-[4-[5-(dimethylsulfamoylamino)-6-methoxy-3-pyridinyl]-2-pyridinyl]acetamide?
N-(1-bicyclo[1.1.1]pentanyl)-N-methyl-2-(methylamino)-5-[2-(pyrimidin-4-ylamino)-4-pyridinyl]pyridine-3-carboxamide;N-[4-[6-chloro-5-[(2,4-difluorophenyl)sulfonylmethyl]-4-methyl-3-pyridinyl]-2-pyridinyl]-2,6-dimethylpyrimidin-4-amine;(3,3-difluoroazetidin-1-yl)-[2-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]methanone;N-[4-[5-[(2,4-difluorophenyl)sulfonylmethyl]-6-methyl-3-pyridinyl]-1-hydroxy-2-pyridinylidene]acetamide;N-[4-[5-(dimethylsulfamoylamino)-6-methoxy-3-pyridinyl]-2-pyridinyl]acetamide has a molecular weight of 2112.70 g/mol, XLogP of 16.36, 26 rotatable bonds, 7 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bicyclo[1.1.1]pentanyl)-N-methyl-2-(methylamino)-5-[2-(pyrimidin-4-ylamino)-4-pyridinyl]pyridine-3-carboxamide;N-[4-[6-chloro-5-[(2,4-difluorophenyl)sulfonylmethyl]-4-methyl-3-pyridinyl]-2-pyridinyl]-2,6-dimethylpyrimidin-4-amine;(3,3-difluoroazetidin-1-yl)-[2-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]methanone;N-[4-[5-[(2,4-difluorophenyl)sulfonylmethyl]-6-methyl-3-pyridinyl]-1-hydroxy-2-pyridinylidene]acetamide;N-[4-[5-(dimethylsulfamoylamino)-6-methoxy-3-pyridinyl]-2-pyridinyl]acetamide is sourced from PubChem (CID 160591553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).