4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-cyclopenta[d]pyrimidin-2-yl]amino]-N-(2,2-difluoropropyl)-3-methoxybenzamide;[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-[(3R,4R)-3,4-dimethoxypyrrolidin-1-yl]methanone;[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(2,2-dimethylaziridin-1-yl)methanone;3-methoxy-4-[[5-[4-[1-(methylamino)ethenyl]phenyl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide

C126H133F2N23O19 — CID 159786415

About 4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-cyclopenta[d]pyrimidin-2-yl]amino]-N-(2,2-difluoropropyl)-3-methoxybenzamide;[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-[(3R,4R)-3,4-dimethoxypyrrolidin-1-yl]methanone;[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(2,2-dimethylaziridin-1-yl)methanone;3-methoxy-4-[[5-[4-[1-(methylamino)ethenyl]phenyl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide

4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-cyclopenta[d]pyrimidin-2-yl]amino]-N-(2,2-difluoropropyl)-3-methoxybenzamide;[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-[(3R,4R)-3,4-dimethoxypyrrolidin-1-yl]methanone;[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(2,2-dimethylaziridin-1-yl)methanone;3-methoxy-4-[[5-[4-[1-(methylamino)ethenyl]phenyl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide (PubChem CID 159786415) has the molecular formula C126H133F2N23O19 and a molecular weight of 2311.59 g/mol. Its IUPAC name is 4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-cyclopenta[d]pyrimidin-2-yl]amino]-N-(2,2-difluoropropyl)-3-methoxybenzamide;[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-[(3R,4R)-3,4-dimethoxypyrrolidin-1-yl]methanone;[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(2,2-dimethylaziridin-1-yl)methanone;3-methoxy-4-[[5-[4-[1-(methylamino)ethenyl]phenyl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide.

Molecular Properties

• Compound Name: 4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-cyclopenta[d]pyrimidin-2-yl]amino]-N-(2,2-difluoropropyl)-3-methoxybenzamide;[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-[(3R,4R)-3,4-dimethoxypyrrolidin-1-yl]methanone;[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(2,2-dimethylaziridin-1-yl)methanone;3-methoxy-4-[[5-[4-[1-(methylamino)ethenyl]phenyl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide
• PubChem CID: 159786415
• Molecular Formula: C126H133F2N23O19
• Molecular Weight: 2311.59 g/mol
• Exact Mass: 2310.01
• IUPAC Name: 4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-cyclopenta[d]pyrimidin-2-yl]amino]-N-(2,2-difluoropropyl)-3-methoxybenzamide;[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-[(3R,4R)-3,4-dimethoxypyrrolidin-1-yl]methanone;[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(2,2-dimethylaziridin-1-yl)methanone;3-methoxy-4-[[5-[4-[1-(methylamino)ethenyl]phenyl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide
• SMILES: C=C(NC)c1ccc(-c2c[nH]c3nc(Nc4ccc(C(=O)NC5COC5)cc4OC)nc(OC4CCOCC4)c23)cc1.COc1cc(C(=O)N2CC2(C)C)ccc1Nc1nc(OC2CCCC2)c2c(-c3ccc4nc(C)oc4c3)c[nH]c2n1.COc1cc(C(=O)N2C[C@@H](OC)[C@H](OC)C2)ccc1Nc1nc(OC2CCCC2)c2c(-c3ccc4nc(C)oc4c3)c[nH]c2n1.COc1cc(C(=O)NCC(C)(F)F)ccc1Nc1nc2c(c(OC3CCCC3)n1)C(c1ccc3nc(C)oc3c1)=CC2
• InChI: InChI=1S/C33H36N6O6.C31H31F2N5O4.C31H34N6O5.C31H32N6O4/c1-18-35-24-11-9-19(13-26(24)44-18)22-15-34-30-29(22)31(45-21-7-5-6-8-21)38-33(37-30)36-23-12-10-20(14-25(23)41-2)32(40)39-16-27(42-3)28(17-39)43-4;1-17-35-23-11-8-18(14-26(23)41-17)21-10-13-24-27(21)29(42-20-6-4-5-7-20)38-30(37-24)36-22-12-9-19(15-25(22)40-3)28(39)34-16-31(2,32)33;1-18(32-2)19-4-6-20(7-5-19)24-15-33-28-27(24)30(42-23-10-12-40-13-11-23)37-31(36-28)35-25-9-8-21(14-26(25)39-3)29(38)34-22-16-41-17-22;1-17-33-23-11-9-18(13-25(23)40-17)21-15-32-27-26(21)28(41-20-7-5-6-8-20)36-30(35-27)34-22-12-10-19(14-24(22)39-4)29(38)37-16-31(37,2)3/h9-15,21,27-28H,5-8,16-17H2,1-4H3,(H2,34,36,37,38);8-12,14-15,20H,4-7,13,16H2,1-3H3,(H,34,39)(H,36,37,38);4-9,14-15,22-23,32H,1,10-13,16-17H2,2-3H3,(H,34,38)(H2,33,35,36,37);9-15,20H,5-8,16H2,1-4H3,(H2,32,34,35,36)/t27-,28-;;;/m1.../s1
• InChIKey: NHZSAOYOQKQOLR-CRMRIEQBSA-N
• XLogP: 22.64
• TPSA: 498.08 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 35
• Rotatable Bonds: 35
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2311.59
LogP ≤ 5	22.64
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-cyclopenta[d]pyrimidin-2-yl]amino]-N-(2,2-difluoropropyl)-3-methoxybenzamide;[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-[(3R,4R)-3,4-dimethoxypyrrolidin-1-yl]methanone;[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(2,2-dimethylaziridin-1-yl)methanone;3-methoxy-4-[[5-[4-[1-(methylamino)ethenyl]phenyl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide?

The IUPAC name of 4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-cyclopenta[d]pyrimidin-2-yl]amino]-N-(2,2-difluoropropyl)-3-methoxybenzamide;[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-[(3R,4R)-3,4-dimethoxypyrrolidin-1-yl]methanone;[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(2,2-dimethylaziridin-1-yl)methanone;3-methoxy-4-[[5-[4-[1-(methylamino)ethenyl]phenyl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide (CID 159786415) is 4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-cyclopenta[d]pyrimidin-2-yl]amino]-N-(2,2-difluoropropyl)-3-methoxybenzamide;[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-[(3R,4R)-3,4-dimethoxypyrrolidin-1-yl]methanone;[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(2,2-dimethylaziridin-1-yl)methanone;3-methoxy-4-[[5-[4-[1-(methylamino)ethenyl]phenyl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide.

What is the SMILES notation for 4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-cyclopenta[d]pyrimidin-2-yl]amino]-N-(2,2-difluoropropyl)-3-methoxybenzamide;[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-[(3R,4R)-3,4-dimethoxypyrrolidin-1-yl]methanone;[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(2,2-dimethylaziridin-1-yl)methanone;3-methoxy-4-[[5-[4-[1-(methylamino)ethenyl]phenyl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide?

The canonical SMILES for 4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-cyclopenta[d]pyrimidin-2-yl]amino]-N-(2,2-difluoropropyl)-3-methoxybenzamide;[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-[(3R,4R)-3,4-dimethoxypyrrolidin-1-yl]methanone;[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(2,2-dimethylaziridin-1-yl)methanone;3-methoxy-4-[[5-[4-[1-(methylamino)ethenyl]phenyl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide is C=C(NC)c1ccc(-c2c[nH]c3nc(Nc4ccc(C(=O)NC5COC5)cc4OC)nc(OC4CCOCC4)c23)cc1.COc1cc(C(=O)N2CC2(C)C)ccc1Nc1nc(OC2CCCC2)c2c(-c3ccc4nc(C)oc4c3)c[nH]c2n1.COc1cc(C(=O)N2C[C@@H](OC)[C@H](OC)C2)ccc1Nc1nc(OC2CCCC2)c2c(-c3ccc4nc(C)oc4c3)c[nH]c2n1.COc1cc(C(=O)NCC(C)(F)F)ccc1Nc1nc2c(c(OC3CCCC3)n1)C(c1ccc3nc(C)oc3c1)=CC2.

What is the InChIKey of 4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-cyclopenta[d]pyrimidin-2-yl]amino]-N-(2,2-difluoropropyl)-3-methoxybenzamide;[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-[(3R,4R)-3,4-dimethoxypyrrolidin-1-yl]methanone;[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(2,2-dimethylaziridin-1-yl)methanone;3-methoxy-4-[[5-[4-[1-(methylamino)ethenyl]phenyl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide?

The InChIKey is NHZSAOYOQKQOLR-CRMRIEQBSA-N. The full InChI is InChI=1S/C33H36N6O6.C31H31F2N5O4.C31H34N6O5.C31H32N6O4/c1-18-35-24-11-9-19(13-26(24)44-18)22-15-34-30-29(22)31(45-21-7-5-6-8-21)38-33(37-30)36-23-12-10-20(14-25(23)41-2)32(40)39-16-27(42-3)28(17-39)43-4;1-17-35-23-11-8-18(14-26(23)41-17)21-10-13-24-27(21)29(42-20-6-4-5-7-20)38-30(37-24)36-22-12-9-19(15-25(22)40-3)28(39)34-16-31(2,32)33;1-18(32-2)19-4-6-20(7-5-19)24-15-33-28-27(24)30(42-23-10-12-40-13-11-23)37-31(36-28)35-25-9-8-21(14-26(25)39-3)29(38)34-22-16-41-17-22;1-17-33-23-11-9-18(13-25(23)40-17)21-15-32-27-26(21)28(41-20-7-5-6-8-20)36-30(35-27)34-22-12-10-19(14-24(22)39-4)29(38)37-16-31(37,2)3/h9-15,21,27-28H,5-8,16-17H2,1-4H3,(H2,34,36,37,38);8-12,14-15,20H,4-7,13,16H2,1-3H3,(H,34,39)(H,36,37,38);4-9,14-15,22-23,32H,1,10-13,16-17H2,2-3H3,(H,34,38)(H2,33,35,36,37);9-15,20H,5-8,16H2,1-4H3,(H2,32,34,35,36)/t27-,28-;;;/m1.../s1.

What are the key properties of 4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-cyclopenta[d]pyrimidin-2-yl]amino]-N-(2,2-difluoropropyl)-3-methoxybenzamide;[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-[(3R,4R)-3,4-dimethoxypyrrolidin-1-yl]methanone;[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(2,2-dimethylaziridin-1-yl)methanone;3-methoxy-4-[[5-[4-[1-(methylamino)ethenyl]phenyl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide?

4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-cyclopenta[d]pyrimidin-2-yl]amino]-N-(2,2-difluoropropyl)-3-methoxybenzamide;[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-[(3R,4R)-3,4-dimethoxypyrrolidin-1-yl]methanone;[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(2,2-dimethylaziridin-1-yl)methanone;3-methoxy-4-[[5-[4-[1-(methylamino)ethenyl]phenyl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide has a molecular weight of 2311.59 g/mol, XLogP of 22.64, 35 rotatable bonds, 10 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-cyclopenta[d]pyrimidin-2-yl]amino]-N-(2,2-difluoropropyl)-3-methoxybenzamide;[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-[(3R,4R)-3,4-dimethoxypyrrolidin-1-yl]methanone;[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(2,2-dimethylaziridin-1-yl)methanone;3-methoxy-4-[[5-[4-[1-(methylamino)ethenyl]phenyl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide is sourced from PubChem (CID 159786415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).