aziridin-1-yl-[4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone;4-cyclopentyloxy-5-[4-[1-(methylamino)ethenyl]phenyl]-N-(2-methylpyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;5-[4-[1-(methylamino)ethenyl]phenyl]-N-(2-methylpyrazol-3-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-amine

C111H120N26O14 — CID 157414002

About aziridin-1-yl-[4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone;4-cyclopentyloxy-5-[4-[1-(methylamino)ethenyl]phenyl]-N-(2-methylpyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;5-[4-[1-(methylamino)ethenyl]phenyl]-N-(2-methylpyrazol-3-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-amine

aziridin-1-yl-[4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone;4-cyclopentyloxy-5-[4-[1-(methylamino)ethenyl]phenyl]-N-(2-methylpyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;5-[4-[1-(methylamino)ethenyl]phenyl]-N-(2-methylpyrazol-3-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 157414002) has the molecular formula C111H120N26O14 and a molecular weight of 2042.35 g/mol. Its IUPAC name is aziridin-1-yl-[4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone;4-cyclopentyloxy-5-[4-[1-(methylamino)ethenyl]phenyl]-N-(2-methylpyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;5-[4-[1-(methylamino)ethenyl]phenyl]-N-(2-methylpyrazol-3-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

• Compound Name: aziridin-1-yl-[4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone;4-cyclopentyloxy-5-[4-[1-(methylamino)ethenyl]phenyl]-N-(2-methylpyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;5-[4-[1-(methylamino)ethenyl]phenyl]-N-(2-methylpyrazol-3-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
• PubChem CID: 157414002
• Molecular Formula: C111H120N26O14
• Molecular Weight: 2042.35 g/mol
• Exact Mass: 2040.95
• IUPAC Name: aziridin-1-yl-[4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone;4-cyclopentyloxy-5-[4-[1-(methylamino)ethenyl]phenyl]-N-(2-methylpyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;5-[4-[1-(methylamino)ethenyl]phenyl]-N-(2-methylpyrazol-3-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
• SMILES: C=C(NC)c1ccc(-c2c[nH]c3nc(Nc4ccnn4C)nc(OC4CCCC4)c23)cc1.C=C(NC)c1ccc(-c2c[nH]c3nc(Nc4ccnn4C)nc(OC4CCOCC4)c23)cc1.COc1cc(C(=O)N2CC2)ccc1Nc1nc(OC2CCC(C)(O)CC2)c2c(-c3ccc4nc(C)oc4c3)c[nH]c2n1.COc1cc(C(=O)NC2COC2)ccc1Nc1nc(OC2CCC(C)(O)CC2)c2c(-c3ccc4nc(C)oc4c3)c[nH]c2n1
• InChI: InChI=1S/C32H34N6O6.C31H32N6O5.C24H27N7O2.C24H27N7O/c1-17-34-24-6-4-18(12-26(24)43-17)22-14-33-28-27(22)30(44-21-8-10-32(2,40)11-9-21)38-31(37-28)36-23-7-5-19(13-25(23)41-3)29(39)35-20-15-42-16-20;1-17-33-23-6-4-18(14-25(23)41-17)21-16-32-27-26(21)28(42-20-8-10-31(2,39)11-9-20)36-30(35-27)34-22-7-5-19(15-24(22)40-3)29(38)37-12-13-37;1-15(25-2)16-4-6-17(7-5-16)19-14-26-22-21(19)23(33-18-9-12-32-13-10-18)30-24(29-22)28-20-8-11-27-31(20)3;1-15(25-2)16-8-10-17(11-9-16)19-14-26-22-21(19)23(32-18-6-4-5-7-18)30-24(29-22)28-20-12-13-27-31(20)3/h4-7,12-14,20-21,40H,8-11,15-16H2,1-3H3,(H,35,39)(H2,33,36,37,38);4-7,14-16,20,39H,8-13H2,1-3H3,(H2,32,34,35,36);4-8,11,14,18,25H,1,9-10,12-13H2,2-3H3,(H2,26,28,29,30);8-14,18,25H,1,4-7H2,2-3H3,(H2,26,28,29,30)
• InChIKey: BOPVPOJIZQMFHK-UHFFFAOYSA-N
• XLogP: 18.85
• TPSA: 489.64 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 34
• Rotatable Bonds: 29
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2042.35
LogP ≤ 5	18.85
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of aziridin-1-yl-[4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone;4-cyclopentyloxy-5-[4-[1-(methylamino)ethenyl]phenyl]-N-(2-methylpyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;5-[4-[1-(methylamino)ethenyl]phenyl]-N-(2-methylpyrazol-3-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-amine?

The IUPAC name of aziridin-1-yl-[4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone;4-cyclopentyloxy-5-[4-[1-(methylamino)ethenyl]phenyl]-N-(2-methylpyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;5-[4-[1-(methylamino)ethenyl]phenyl]-N-(2-methylpyrazol-3-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-amine (CID 157414002) is aziridin-1-yl-[4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone;4-cyclopentyloxy-5-[4-[1-(methylamino)ethenyl]phenyl]-N-(2-methylpyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;5-[4-[1-(methylamino)ethenyl]phenyl]-N-(2-methylpyrazol-3-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

What is the SMILES notation for aziridin-1-yl-[4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone;4-cyclopentyloxy-5-[4-[1-(methylamino)ethenyl]phenyl]-N-(2-methylpyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;5-[4-[1-(methylamino)ethenyl]phenyl]-N-(2-methylpyrazol-3-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-amine?

The canonical SMILES for aziridin-1-yl-[4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone;4-cyclopentyloxy-5-[4-[1-(methylamino)ethenyl]phenyl]-N-(2-methylpyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;5-[4-[1-(methylamino)ethenyl]phenyl]-N-(2-methylpyrazol-3-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-amine is C=C(NC)c1ccc(-c2c[nH]c3nc(Nc4ccnn4C)nc(OC4CCCC4)c23)cc1.C=C(NC)c1ccc(-c2c[nH]c3nc(Nc4ccnn4C)nc(OC4CCOCC4)c23)cc1.COc1cc(C(=O)N2CC2)ccc1Nc1nc(OC2CCC(C)(O)CC2)c2c(-c3ccc4nc(C)oc4c3)c[nH]c2n1.COc1cc(C(=O)NC2COC2)ccc1Nc1nc(OC2CCC(C)(O)CC2)c2c(-c3ccc4nc(C)oc4c3)c[nH]c2n1.

What is the InChIKey of aziridin-1-yl-[4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone;4-cyclopentyloxy-5-[4-[1-(methylamino)ethenyl]phenyl]-N-(2-methylpyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;5-[4-[1-(methylamino)ethenyl]phenyl]-N-(2-methylpyrazol-3-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-amine?

The InChIKey is BOPVPOJIZQMFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N6O6.C31H32N6O5.C24H27N7O2.C24H27N7O/c1-17-34-24-6-4-18(12-26(24)43-17)22-14-33-28-27(22)30(44-21-8-10-32(2,40)11-9-21)38-31(37-28)36-23-7-5-19(13-25(23)41-3)29(39)35-20-15-42-16-20;1-17-33-23-6-4-18(14-25(23)41-17)21-16-32-27-26(21)28(42-20-8-10-31(2,39)11-9-20)36-30(35-27)34-22-7-5-19(15-24(22)40-3)29(38)37-12-13-37;1-15(25-2)16-4-6-17(7-5-16)19-14-26-22-21(19)23(33-18-9-12-32-13-10-18)30-24(29-22)28-20-8-11-27-31(20)3;1-15(25-2)16-8-10-17(11-9-16)19-14-26-22-21(19)23(32-18-6-4-5-7-18)30-24(29-22)28-20-12-13-27-31(20)3/h4-7,12-14,20-21,40H,8-11,15-16H2,1-3H3,(H,35,39)(H2,33,36,37,38);4-7,14-16,20,39H,8-13H2,1-3H3,(H2,32,34,35,36);4-8,11,14,18,25H,1,9-10,12-13H2,2-3H3,(H2,26,28,29,30);8-14,18,25H,1,4-7H2,2-3H3,(H2,26,28,29,30).

What are the key properties of aziridin-1-yl-[4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone;4-cyclopentyloxy-5-[4-[1-(methylamino)ethenyl]phenyl]-N-(2-methylpyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;5-[4-[1-(methylamino)ethenyl]phenyl]-N-(2-methylpyrazol-3-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-amine?

aziridin-1-yl-[4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone;4-cyclopentyloxy-5-[4-[1-(methylamino)ethenyl]phenyl]-N-(2-methylpyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;5-[4-[1-(methylamino)ethenyl]phenyl]-N-(2-methylpyrazol-3-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 2042.35 g/mol, XLogP of 18.85, 29 rotatable bonds, 13 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for aziridin-1-yl-[4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone;4-cyclopentyloxy-5-[4-[1-(methylamino)ethenyl]phenyl]-N-(2-methylpyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;5-[4-[1-(methylamino)ethenyl]phenyl]-N-(2-methylpyrazol-3-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 157414002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).