(2S)-N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-2-hydroxy-N-methylpropanamide;bis((2-chlorophenyl)-[4-[[4-hydroxy-4-(methoxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone);(2-chlorophenyl)-[4-[[4-(3-methoxyazetidin-1-yl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide

C109H121Cl4N23O13 — CID 158960006

About (2S)-N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-2-hydroxy-N-methylpropanamide;bis((2-chlorophenyl)-[4-[[4-hydroxy-4-(methoxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone);(2-chlorophenyl)-[4-[[4-(3-methoxyazetidin-1-yl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide

(2S)-N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-2-hydroxy-N-methylpropanamide;bis((2-chlorophenyl)-[4-[[4-hydroxy-4-(methoxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone);(2-chlorophenyl)-[4-[[4-(3-methoxyazetidin-1-yl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide (PubChem CID 158960006) has the molecular formula C109H121Cl4N23O13 and a molecular weight of 2103.13 g/mol. Its IUPAC name is (2S)-N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-2-hydroxy-N-methylpropanamide;bis((2-chlorophenyl)-[4-[[4-hydroxy-4-(methoxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone);(2-chlorophenyl)-[4-[[4-(3-methoxyazetidin-1-yl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-2-hydroxy-N-methylpropanamide;bis((2-chlorophenyl)-[4-[[4-hydroxy-4-(methoxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone);(2-chlorophenyl)-[4-[[4-(3-methoxyazetidin-1-yl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide
• PubChem CID: 158960006
• Molecular Formula: C109H121Cl4N23O13
• Molecular Weight: 2103.13 g/mol
• Exact Mass: 2099.83
• IUPAC Name: (2S)-N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-2-hydroxy-N-methylpropanamide;bis((2-chlorophenyl)-[4-[[4-hydroxy-4-(methoxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone);(2-chlorophenyl)-[4-[[4-(3-methoxyazetidin-1-yl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide
• SMILES: COC1CN(C2CCC(Nc3ncnc4[nH]cc(C(=O)c5ccccc5Cl)c34)CC2)C1.COCC1(O)CCC(Nc2ncnc3[nH]cc(C(=O)c4ccccc4Cl)c23)CC1.COCC1(O)CCC(Nc2ncnc3[nH]cc(C(=O)c4ccccc4Cl)c23)CC1.C[C@H](O)C(=O)N(C)C1CCC(Nc2ncnc3[nH]cc(C(=O)c4ccccc4Cl)c23)CC1.Cc1ccccc1C(=O)c1c[nH]c2ncnc(NC3CCC(C(N)=O)CC3)c12
• InChI: InChI=1S/C23H26ClN5O3.C23H26ClN5O2.2C21H23ClN4O3.C21H23N5O2/c1-13(30)23(32)29(2)15-9-7-14(8-10-15)28-22-19-17(11-25-21(19)26-12-27-22)20(31)16-5-3-4-6-18(16)24;1-31-16-11-29(12-16)15-8-6-14(7-9-15)28-23-20-18(10-25-22(20)26-13-27-23)21(30)17-4-2-3-5-19(17)24;2*1-29-11-21(28)8-6-13(7-9-21)26-20-17-15(10-23-19(17)24-12-25-20)18(27)14-4-2-3-5-16(14)22;1-12-4-2-3-5-15(12)18(27)16-10-23-20-17(16)21(25-11-24-20)26-14-8-6-13(7-9-14)19(22)28/h3-6,11-15,30H,7-10H2,1-2H3,(H2,25,26,27,28);2-5,10,13-16H,6-9,11-12H2,1H3,(H2,25,26,27,28);2*2-5,10,12-13,28H,6-9,11H2,1H3,(H2,23,24,25,26);2-5,10-11,13-14H,6-9H2,1H3,(H2,22,28)(H2,23,24,25,26)/t13-,14?,15?;;;;/m0..../s1
• InChIKey: JMMOZBLGQTUEJN-OQDJLLTJSA-N
• XLogP: 17.40
• TPSA: 508.37 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 29
• Rotatable Bonds: 29
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2103.13
LogP ≤ 5	17.40
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-2-hydroxy-N-methylpropanamide;bis((2-chlorophenyl)-[4-[[4-hydroxy-4-(methoxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone);(2-chlorophenyl)-[4-[[4-(3-methoxyazetidin-1-yl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide?

The IUPAC name of (2S)-N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-2-hydroxy-N-methylpropanamide;bis((2-chlorophenyl)-[4-[[4-hydroxy-4-(methoxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone);(2-chlorophenyl)-[4-[[4-(3-methoxyazetidin-1-yl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide (CID 158960006) is (2S)-N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-2-hydroxy-N-methylpropanamide;bis((2-chlorophenyl)-[4-[[4-hydroxy-4-(methoxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone);(2-chlorophenyl)-[4-[[4-(3-methoxyazetidin-1-yl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide.

What is the SMILES notation for (2S)-N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-2-hydroxy-N-methylpropanamide;bis((2-chlorophenyl)-[4-[[4-hydroxy-4-(methoxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone);(2-chlorophenyl)-[4-[[4-(3-methoxyazetidin-1-yl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide?

The canonical SMILES for (2S)-N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-2-hydroxy-N-methylpropanamide;bis((2-chlorophenyl)-[4-[[4-hydroxy-4-(methoxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone);(2-chlorophenyl)-[4-[[4-(3-methoxyazetidin-1-yl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide is COC1CN(C2CCC(Nc3ncnc4[nH]cc(C(=O)c5ccccc5Cl)c34)CC2)C1.COCC1(O)CCC(Nc2ncnc3[nH]cc(C(=O)c4ccccc4Cl)c23)CC1.COCC1(O)CCC(Nc2ncnc3[nH]cc(C(=O)c4ccccc4Cl)c23)CC1.C[C@H](O)C(=O)N(C)C1CCC(Nc2ncnc3[nH]cc(C(=O)c4ccccc4Cl)c23)CC1.Cc1ccccc1C(=O)c1c[nH]c2ncnc(NC3CCC(C(N)=O)CC3)c12.

What is the InChIKey of (2S)-N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-2-hydroxy-N-methylpropanamide;bis((2-chlorophenyl)-[4-[[4-hydroxy-4-(methoxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone);(2-chlorophenyl)-[4-[[4-(3-methoxyazetidin-1-yl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide?

The InChIKey is JMMOZBLGQTUEJN-OQDJLLTJSA-N. The full InChI is InChI=1S/C23H26ClN5O3.C23H26ClN5O2.2C21H23ClN4O3.C21H23N5O2/c1-13(30)23(32)29(2)15-9-7-14(8-10-15)28-22-19-17(11-25-21(19)26-12-27-22)20(31)16-5-3-4-6-18(16)24;1-31-16-11-29(12-16)15-8-6-14(7-9-15)28-23-20-18(10-25-22(20)26-13-27-23)21(30)17-4-2-3-5-19(17)24;2*1-29-11-21(28)8-6-13(7-9-21)26-20-17-15(10-23-19(17)24-12-25-20)18(27)14-4-2-3-5-16(14)22;1-12-4-2-3-5-15(12)18(27)16-10-23-20-17(16)21(25-11-24-20)26-14-8-6-13(7-9-14)19(22)28/h3-6,11-15,30H,7-10H2,1-2H3,(H2,25,26,27,28);2-5,10,13-16H,6-9,11-12H2,1H3,(H2,25,26,27,28);2*2-5,10,12-13,28H,6-9,11H2,1H3,(H2,23,24,25,26);2-5,10-11,13-14H,6-9H2,1H3,(H2,22,28)(H2,23,24,25,26)/t13-,14?,15?;;;;/m0..../s1.

What are the key properties of (2S)-N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-2-hydroxy-N-methylpropanamide;bis((2-chlorophenyl)-[4-[[4-hydroxy-4-(methoxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone);(2-chlorophenyl)-[4-[[4-(3-methoxyazetidin-1-yl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide?

(2S)-N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-2-hydroxy-N-methylpropanamide;bis((2-chlorophenyl)-[4-[[4-hydroxy-4-(methoxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone);(2-chlorophenyl)-[4-[[4-(3-methoxyazetidin-1-yl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide has a molecular weight of 2103.13 g/mol, XLogP of 17.40, 29 rotatable bonds, 14 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-2-hydroxy-N-methylpropanamide;bis((2-chlorophenyl)-[4-[[4-hydroxy-4-(methoxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone);(2-chlorophenyl)-[4-[[4-(3-methoxyazetidin-1-yl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 158960006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).