[4-[(4-aminocyclohexyl)amino]-2-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone;[4-[(4-aminocyclohexyl)amino]-2-(4-methylpiperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone;(4-butoxy-2-chlorophenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;1-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3-(4-methylpiperazin-1-yl)propan-2-one;[2-chloro-4-(2-methoxyethoxy)phenyl]-[4-[[(3S,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

C118H144Cl3N27O13 — CID 159319560

About [4-[(4-aminocyclohexyl)amino]-2-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone;[4-[(4-aminocyclohexyl)amino]-2-(4-methylpiperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone;(4-butoxy-2-chlorophenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;1-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3-(4-methylpiperazin-1-yl)propan-2-one;[2-chloro-4-(2-methoxyethoxy)phenyl]-[4-[[(3S,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

[4-[(4-aminocyclohexyl)amino]-2-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone;[4-[(4-aminocyclohexyl)amino]-2-(4-methylpiperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone;(4-butoxy-2-chlorophenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;1-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3-(4-methylpiperazin-1-yl)propan-2-one;[2-chloro-4-(2-methoxyethoxy)phenyl]-[4-[[(3S,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (PubChem CID 159319560) has the molecular formula C118H144Cl3N27O13 and a molecular weight of 2254.98 g/mol. Its IUPAC name is [4-[(4-aminocyclohexyl)amino]-2-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone;[4-[(4-aminocyclohexyl)amino]-2-(4-methylpiperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone;(4-butoxy-2-chlorophenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;1-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3-(4-methylpiperazin-1-yl)propan-2-one;[2-chloro-4-(2-methoxyethoxy)phenyl]-[4-[[(3S,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

Molecular Properties

• Compound Name: [4-[(4-aminocyclohexyl)amino]-2-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone;[4-[(4-aminocyclohexyl)amino]-2-(4-methylpiperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone;(4-butoxy-2-chlorophenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;1-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3-(4-methylpiperazin-1-yl)propan-2-one;[2-chloro-4-(2-methoxyethoxy)phenyl]-[4-[[(3S,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
• PubChem CID: 159319560
• Molecular Formula: C118H144Cl3N27O13
• Molecular Weight: 2254.98 g/mol
• Exact Mass: 2252.05
• IUPAC Name: [4-[(4-aminocyclohexyl)amino]-2-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone;[4-[(4-aminocyclohexyl)amino]-2-(4-methylpiperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone;(4-butoxy-2-chlorophenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;1-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3-(4-methylpiperazin-1-yl)propan-2-one;[2-chloro-4-(2-methoxyethoxy)phenyl]-[4-[[(3S,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
• SMILES: CCCCOc1ccc(C(=O)c2c[nH]c3ncnc(N[C@@H]4CC[C@@H](CO)OC4)c23)c(Cl)c1.CN1CCN(CC(=O)CC2CCC(Nc3ncnc4[nH]cc(C(=O)c5ccccc5Cl)c34)CC2)CC1.CNc1nc(NC2CCC(N)CC2)c2c(C(=O)c3ccccc3C)c[nH]c2n1.COCCOc1ccc(C(=O)c2c[nH]c3ncnc(N[C@H]4CC[C@@H](CO)OC4)c23)c(Cl)c1.Cc1ccccc1C(=O)c1c[nH]c2nc(N3CCN(C)CC3)nc(NC3CCC(N)CC3)c12
• InChI: InChI=1S/C27H33ClN6O2.C25H33N7O.C23H27ClN4O4.C22H25ClN4O5.C21H26N6O/c1-33-10-12-34(13-11-33)16-20(35)14-18-6-8-19(9-7-18)32-27-24-22(15-29-26(24)30-17-31-27)25(36)21-4-2-3-5-23(21)28;1-16-5-3-4-6-19(16)22(33)20-15-27-23-21(20)24(28-18-9-7-17(26)8-10-18)30-25(29-23)32-13-11-31(2)12-14-32;1-2-3-8-31-15-6-7-17(19(24)9-15)21(30)18-10-25-22-20(18)23(27-13-26-22)28-14-4-5-16(11-29)32-12-14;1-30-6-7-31-14-4-5-16(18(23)8-14)20(29)17-9-24-21-19(17)22(26-12-25-21)27-13-2-3-15(10-28)32-11-13;1-12-5-3-4-6-15(12)18(28)16-11-24-19-17(16)20(27-21(23-2)26-19)25-14-9-7-13(22)8-10-14/h2-5,15,17-19H,6-14,16H2,1H3,(H2,29,30,31,32);3-6,15,17-18H,7-14,26H2,1-2H3,(H2,27,28,29,30);6-7,9-10,13-14,16,29H,2-5,8,11-12H2,1H3,(H2,25,26,27,28);4-5,8-9,12-13,15,28H,2-3,6-7,10-11H2,1H3,(H2,24,25,26,27);3-6,11,13-14H,7-10,22H2,1-2H3,(H3,23,24,25,26,27)/t;;14-,16+;13-,15-;/m..10./s1
• InChIKey: LDOUEJMQRVKQSQ-XKMZNNFASA-N
• XLogP: 16.96
• TPSA: 534.06 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 35
• Rotatable Bonds: 36
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2254.98
LogP ≤ 5	16.96
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(4-aminocyclohexyl)amino]-2-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone;[4-[(4-aminocyclohexyl)amino]-2-(4-methylpiperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone;(4-butoxy-2-chlorophenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;1-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3-(4-methylpiperazin-1-yl)propan-2-one;[2-chloro-4-(2-methoxyethoxy)phenyl]-[4-[[(3S,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

The IUPAC name of [4-[(4-aminocyclohexyl)amino]-2-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone;[4-[(4-aminocyclohexyl)amino]-2-(4-methylpiperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone;(4-butoxy-2-chlorophenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;1-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3-(4-methylpiperazin-1-yl)propan-2-one;[2-chloro-4-(2-methoxyethoxy)phenyl]-[4-[[(3S,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (CID 159319560) is [4-[(4-aminocyclohexyl)amino]-2-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone;[4-[(4-aminocyclohexyl)amino]-2-(4-methylpiperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone;(4-butoxy-2-chlorophenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;1-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3-(4-methylpiperazin-1-yl)propan-2-one;[2-chloro-4-(2-methoxyethoxy)phenyl]-[4-[[(3S,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

What is the SMILES notation for [4-[(4-aminocyclohexyl)amino]-2-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone;[4-[(4-aminocyclohexyl)amino]-2-(4-methylpiperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone;(4-butoxy-2-chlorophenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;1-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3-(4-methylpiperazin-1-yl)propan-2-one;[2-chloro-4-(2-methoxyethoxy)phenyl]-[4-[[(3S,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

The canonical SMILES for [4-[(4-aminocyclohexyl)amino]-2-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone;[4-[(4-aminocyclohexyl)amino]-2-(4-methylpiperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone;(4-butoxy-2-chlorophenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;1-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3-(4-methylpiperazin-1-yl)propan-2-one;[2-chloro-4-(2-methoxyethoxy)phenyl]-[4-[[(3S,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is CCCCOc1ccc(C(=O)c2c[nH]c3ncnc(N[C@@H]4CC[C@@H](CO)OC4)c23)c(Cl)c1.CN1CCN(CC(=O)CC2CCC(Nc3ncnc4[nH]cc(C(=O)c5ccccc5Cl)c34)CC2)CC1.CNc1nc(NC2CCC(N)CC2)c2c(C(=O)c3ccccc3C)c[nH]c2n1.COCCOc1ccc(C(=O)c2c[nH]c3ncnc(N[C@H]4CC[C@@H](CO)OC4)c23)c(Cl)c1.Cc1ccccc1C(=O)c1c[nH]c2nc(N3CCN(C)CC3)nc(NC3CCC(N)CC3)c12.

What is the InChIKey of [4-[(4-aminocyclohexyl)amino]-2-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone;[4-[(4-aminocyclohexyl)amino]-2-(4-methylpiperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone;(4-butoxy-2-chlorophenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;1-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3-(4-methylpiperazin-1-yl)propan-2-one;[2-chloro-4-(2-methoxyethoxy)phenyl]-[4-[[(3S,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

The InChIKey is LDOUEJMQRVKQSQ-XKMZNNFASA-N. The full InChI is InChI=1S/C27H33ClN6O2.C25H33N7O.C23H27ClN4O4.C22H25ClN4O5.C21H26N6O/c1-33-10-12-34(13-11-33)16-20(35)14-18-6-8-19(9-7-18)32-27-24-22(15-29-26(24)30-17-31-27)25(36)21-4-2-3-5-23(21)28;1-16-5-3-4-6-19(16)22(33)20-15-27-23-21(20)24(28-18-9-7-17(26)8-10-18)30-25(29-23)32-13-11-31(2)12-14-32;1-2-3-8-31-15-6-7-17(19(24)9-15)21(30)18-10-25-22-20(18)23(27-13-26-22)28-14-4-5-16(11-29)32-12-14;1-30-6-7-31-14-4-5-16(18(23)8-14)20(29)17-9-24-21-19(17)22(26-12-25-21)27-13-2-3-15(10-28)32-11-13;1-12-5-3-4-6-15(12)18(28)16-11-24-19-17(16)20(27-21(23-2)26-19)25-14-9-7-13(22)8-10-14/h2-5,15,17-19H,6-14,16H2,1H3,(H2,29,30,31,32);3-6,15,17-18H,7-14,26H2,1-2H3,(H2,27,28,29,30);6-7,9-10,13-14,16,29H,2-5,8,11-12H2,1H3,(H2,25,26,27,28);4-5,8-9,12-13,15,28H,2-3,6-7,10-11H2,1H3,(H2,24,25,26,27);3-6,11,13-14H,7-10,22H2,1-2H3,(H3,23,24,25,26,27)/t;;14-,16+;13-,15-;/m..10./s1.

What are the key properties of [4-[(4-aminocyclohexyl)amino]-2-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone;[4-[(4-aminocyclohexyl)amino]-2-(4-methylpiperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone;(4-butoxy-2-chlorophenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;1-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3-(4-methylpiperazin-1-yl)propan-2-one;[2-chloro-4-(2-methoxyethoxy)phenyl]-[4-[[(3S,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

[4-[(4-aminocyclohexyl)amino]-2-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone;[4-[(4-aminocyclohexyl)amino]-2-(4-methylpiperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone;(4-butoxy-2-chlorophenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;1-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3-(4-methylpiperazin-1-yl)propan-2-one;[2-chloro-4-(2-methoxyethoxy)phenyl]-[4-[[(3S,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone has a molecular weight of 2254.98 g/mol, XLogP of 16.96, 36 rotatable bonds, 15 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(4-aminocyclohexyl)amino]-2-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone;[4-[(4-aminocyclohexyl)amino]-2-(4-methylpiperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone;(4-butoxy-2-chlorophenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;1-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3-(4-methylpiperazin-1-yl)propan-2-one;[2-chloro-4-(2-methoxyethoxy)phenyl]-[4-[[(3S,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is sourced from PubChem (CID 159319560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).