2-[[(1S,3R)-3-acetylcyclohexyl]amino]-4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carbonitrile;2-[[(1S,3R)-3-acetylcyclohexyl]amino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carbonitrile;2-[[(1S,3R)-3-acetylcyclohexyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R,2S)-2-acetylcyclohexyl]methyl]-4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carbonitrile;N-[(1R,3S)-3-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexyl]-1-methylcyclopropane-1-carboxamide

C106H102Cl2F6N30O5 — CID 161060907

About 2-[[(1S,3R)-3-acetylcyclohexyl]amino]-4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carbonitrile;2-[[(1S,3R)-3-acetylcyclohexyl]amino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carbonitrile;2-[[(1S,3R)-3-acetylcyclohexyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R,2S)-2-acetylcyclohexyl]methyl]-4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carbonitrile;N-[(1R,3S)-3-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexyl]-1-methylcyclopropane-1-carboxamide

2-[[(1S,3R)-3-acetylcyclohexyl]amino]-4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carbonitrile;2-[[(1S,3R)-3-acetylcyclohexyl]amino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carbonitrile;2-[[(1S,3R)-3-acetylcyclohexyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R,2S)-2-acetylcyclohexyl]methyl]-4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carbonitrile;N-[(1R,3S)-3-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexyl]-1-methylcyclopropane-1-carboxamide (PubChem CID 161060907) has the molecular formula C106H102Cl2F6N30O5 and a molecular weight of 2061.08 g/mol. Its IUPAC name is 2-[[(1S,3R)-3-acetylcyclohexyl]amino]-4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carbonitrile;2-[[(1S,3R)-3-acetylcyclohexyl]amino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carbonitrile;2-[[(1S,3R)-3-acetylcyclohexyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R,2S)-2-acetylcyclohexyl]methyl]-4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carbonitrile;N-[(1R,3S)-3-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexyl]-1-methylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 2-[[(1S,3R)-3-acetylcyclohexyl]amino]-4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carbonitrile;2-[[(1S,3R)-3-acetylcyclohexyl]amino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carbonitrile;2-[[(1S,3R)-3-acetylcyclohexyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R,2S)-2-acetylcyclohexyl]methyl]-4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carbonitrile;N-[(1R,3S)-3-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexyl]-1-methylcyclopropane-1-carboxamide
• PubChem CID: 161060907
• Molecular Formula: C106H102Cl2F6N30O5
• Molecular Weight: 2061.08 g/mol
• Exact Mass: 2058.79
• IUPAC Name: 2-[[(1S,3R)-3-acetylcyclohexyl]amino]-4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carbonitrile;2-[[(1S,3R)-3-acetylcyclohexyl]amino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carbonitrile;2-[[(1S,3R)-3-acetylcyclohexyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R,2S)-2-acetylcyclohexyl]methyl]-4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carbonitrile;N-[(1R,3S)-3-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexyl]-1-methylcyclopropane-1-carboxamide
• SMILES: CC(=O)[C@@H]1CCC[C@H](Nc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)C1.CC(=O)[C@@H]1CCC[C@H](Nc2ncc(C#N)c(-c3c[nH]c4ncc(Cl)cc34)n2)C1.CC(=O)[C@@H]1CCC[C@H](Nc2ncc(C#N)c(-c3c[nH]c4ncccc34)n2)C1.CC(=O)[C@H]1CCCC[C@@H]1Cc1ncc(C#N)c(-c2c[nH]c3ncc(Cl)cc23)n1.CC1(C(=O)N[C@@H]2CCC[C@H](Nc3ncc(C#N)c(-c4c[nH]c5ncc(C(F)(F)F)cc45)n3)C2)CC1
• InChI: InChI=1S/C24H24F3N7O.C21H20ClN5O.C21H19F3N6O.C20H19ClN6O.C20H20N6O/c1-23(5-6-23)21(35)32-15-3-2-4-16(8-15)33-22-31-10-13(9-28)19(34-22)18-12-30-20-17(18)7-14(11-29-20)24(25,26)27;1-12(28)16-5-3-2-4-13(16)6-19-24-9-14(8-23)20(27-19)18-11-26-21-17(18)7-15(22)10-25-21;1-11(31)12-3-2-4-15(5-12)29-20-28-8-13(7-25)18(30-20)17-10-27-19-16(17)6-14(9-26-19)21(22,23)24;1-11(28)12-3-2-4-15(5-12)26-20-25-8-13(7-22)18(27-20)17-10-24-19-16(17)6-14(21)9-23-19;1-12(27)13-4-2-5-15(8-13)25-20-24-10-14(9-21)18(26-20)17-11-23-19-16(17)6-3-7-22-19/h7,10-12,15-16H,2-6,8H2,1H3,(H,29,30)(H,32,35)(H,31,33,34);7,9-11,13,16H,2-6H2,1H3,(H,25,26);6,8-10,12,15H,2-5H2,1H3,(H,26,27)(H,28,29,30);6,8-10,12,15H,2-5H2,1H3,(H,23,24)(H,25,26,27);3,6-7,10-11,13,15H,2,4-5,8H2,1H3,(H,22,23)(H,24,25,26)/t15-,16+;13-,16-;2*12-,15+;13-,15+/m11111/s1
• InChIKey: UDJNVKWTGPRCDM-ZAXOEKRSSA-N
• XLogP: 21.06
• TPSA: 536.75 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 29
• Rotatable Bonds: 21
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2061.08
LogP ≤ 5	21.06
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,3R)-3-acetylcyclohexyl]amino]-4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carbonitrile;2-[[(1S,3R)-3-acetylcyclohexyl]amino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carbonitrile;2-[[(1S,3R)-3-acetylcyclohexyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R,2S)-2-acetylcyclohexyl]methyl]-4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carbonitrile;N-[(1R,3S)-3-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexyl]-1-methylcyclopropane-1-carboxamide?

The IUPAC name of 2-[[(1S,3R)-3-acetylcyclohexyl]amino]-4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carbonitrile;2-[[(1S,3R)-3-acetylcyclohexyl]amino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carbonitrile;2-[[(1S,3R)-3-acetylcyclohexyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R,2S)-2-acetylcyclohexyl]methyl]-4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carbonitrile;N-[(1R,3S)-3-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexyl]-1-methylcyclopropane-1-carboxamide (CID 161060907) is 2-[[(1S,3R)-3-acetylcyclohexyl]amino]-4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carbonitrile;2-[[(1S,3R)-3-acetylcyclohexyl]amino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carbonitrile;2-[[(1S,3R)-3-acetylcyclohexyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R,2S)-2-acetylcyclohexyl]methyl]-4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carbonitrile;N-[(1R,3S)-3-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexyl]-1-methylcyclopropane-1-carboxamide.

What is the SMILES notation for 2-[[(1S,3R)-3-acetylcyclohexyl]amino]-4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carbonitrile;2-[[(1S,3R)-3-acetylcyclohexyl]amino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carbonitrile;2-[[(1S,3R)-3-acetylcyclohexyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R,2S)-2-acetylcyclohexyl]methyl]-4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carbonitrile;N-[(1R,3S)-3-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexyl]-1-methylcyclopropane-1-carboxamide?

The canonical SMILES for 2-[[(1S,3R)-3-acetylcyclohexyl]amino]-4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carbonitrile;2-[[(1S,3R)-3-acetylcyclohexyl]amino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carbonitrile;2-[[(1S,3R)-3-acetylcyclohexyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R,2S)-2-acetylcyclohexyl]methyl]-4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carbonitrile;N-[(1R,3S)-3-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexyl]-1-methylcyclopropane-1-carboxamide is CC(=O)[C@@H]1CCC[C@H](Nc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)C1.CC(=O)[C@@H]1CCC[C@H](Nc2ncc(C#N)c(-c3c[nH]c4ncc(Cl)cc34)n2)C1.CC(=O)[C@@H]1CCC[C@H](Nc2ncc(C#N)c(-c3c[nH]c4ncccc34)n2)C1.CC(=O)[C@H]1CCCC[C@@H]1Cc1ncc(C#N)c(-c2c[nH]c3ncc(Cl)cc23)n1.CC1(C(=O)N[C@@H]2CCC[C@H](Nc3ncc(C#N)c(-c4c[nH]c5ncc(C(F)(F)F)cc45)n3)C2)CC1.

What is the InChIKey of 2-[[(1S,3R)-3-acetylcyclohexyl]amino]-4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carbonitrile;2-[[(1S,3R)-3-acetylcyclohexyl]amino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carbonitrile;2-[[(1S,3R)-3-acetylcyclohexyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R,2S)-2-acetylcyclohexyl]methyl]-4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carbonitrile;N-[(1R,3S)-3-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexyl]-1-methylcyclopropane-1-carboxamide?

The InChIKey is UDJNVKWTGPRCDM-ZAXOEKRSSA-N. The full InChI is InChI=1S/C24H24F3N7O.C21H20ClN5O.C21H19F3N6O.C20H19ClN6O.C20H20N6O/c1-23(5-6-23)21(35)32-15-3-2-4-16(8-15)33-22-31-10-13(9-28)19(34-22)18-12-30-20-17(18)7-14(11-29-20)24(25,26)27;1-12(28)16-5-3-2-4-13(16)6-19-24-9-14(8-23)20(27-19)18-11-26-21-17(18)7-15(22)10-25-21;1-11(31)12-3-2-4-15(5-12)29-20-28-8-13(7-25)18(30-20)17-10-27-19-16(17)6-14(9-26-19)21(22,23)24;1-11(28)12-3-2-4-15(5-12)26-20-25-8-13(7-22)18(27-20)17-10-24-19-16(17)6-14(21)9-23-19;1-12(27)13-4-2-5-15(8-13)25-20-24-10-14(9-21)18(26-20)17-11-23-19-16(17)6-3-7-22-19/h7,10-12,15-16H,2-6,8H2,1H3,(H,29,30)(H,32,35)(H,31,33,34);7,9-11,13,16H,2-6H2,1H3,(H,25,26);6,8-10,12,15H,2-5H2,1H3,(H,26,27)(H,28,29,30);6,8-10,12,15H,2-5H2,1H3,(H,23,24)(H,25,26,27);3,6-7,10-11,13,15H,2,4-5,8H2,1H3,(H,22,23)(H,24,25,26)/t15-,16+;13-,16-;2*12-,15+;13-,15+/m11111/s1.

What are the key properties of 2-[[(1S,3R)-3-acetylcyclohexyl]amino]-4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carbonitrile;2-[[(1S,3R)-3-acetylcyclohexyl]amino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carbonitrile;2-[[(1S,3R)-3-acetylcyclohexyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R,2S)-2-acetylcyclohexyl]methyl]-4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carbonitrile;N-[(1R,3S)-3-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexyl]-1-methylcyclopropane-1-carboxamide?

2-[[(1S,3R)-3-acetylcyclohexyl]amino]-4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carbonitrile;2-[[(1S,3R)-3-acetylcyclohexyl]amino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carbonitrile;2-[[(1S,3R)-3-acetylcyclohexyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R,2S)-2-acetylcyclohexyl]methyl]-4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carbonitrile;N-[(1R,3S)-3-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexyl]-1-methylcyclopropane-1-carboxamide has a molecular weight of 2061.08 g/mol, XLogP of 21.06, 21 rotatable bonds, 10 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1S,3R)-3-acetylcyclohexyl]amino]-4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carbonitrile;2-[[(1S,3R)-3-acetylcyclohexyl]amino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carbonitrile;2-[[(1S,3R)-3-acetylcyclohexyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R,2S)-2-acetylcyclohexyl]methyl]-4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carbonitrile;N-[(1R,3S)-3-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexyl]-1-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 161060907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).