4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[(2R)-1-hydroxypropan-2-yl]-3-methoxybenzamide;4-[[4-(cyclopropylamino)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;N-(2-hydroxyethyl)-3-methoxy-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide

C85H87N19O14 — CID 157334438

About 4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[(2R)-1-hydroxypropan-2-yl]-3-methoxybenzamide;4-[[4-(cyclopropylamino)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;N-(2-hydroxyethyl)-3-methoxy-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide

4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[(2R)-1-hydroxypropan-2-yl]-3-methoxybenzamide;4-[[4-(cyclopropylamino)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;N-(2-hydroxyethyl)-3-methoxy-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide (PubChem CID 157334438) has the molecular formula C85H87N19O14 and a molecular weight of 1598.75 g/mol. Its IUPAC name is 4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[(2R)-1-hydroxypropan-2-yl]-3-methoxybenzamide;4-[[4-(cyclopropylamino)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;N-(2-hydroxyethyl)-3-methoxy-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: 4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[(2R)-1-hydroxypropan-2-yl]-3-methoxybenzamide;4-[[4-(cyclopropylamino)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;N-(2-hydroxyethyl)-3-methoxy-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
• PubChem CID: 157334438
• Molecular Formula: C85H87N19O14
• Molecular Weight: 1598.75 g/mol
• Exact Mass: 1597.67
• IUPAC Name: 4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[(2R)-1-hydroxypropan-2-yl]-3-methoxybenzamide;4-[[4-(cyclopropylamino)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;N-(2-hydroxyethyl)-3-methoxy-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
• SMILES: CNC(=O)c1ccc(Nc2nc(NC3CC3)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)c(OC)c1.COc1cc(C(=O)NCCO)ccc1Nc1nc(OC2CCOCC2)c2c(-c3ccc4nc(C)oc4c3)c[nH]c2n1.COc1cc(C(=O)N[C@H](C)CO)ccc1Nc1nc(OC2CCCC2)c2c(-c3ccc4nc(C)oc4c3)c[nH]c2n1
• InChI: InChI=1S/C30H32N6O5.C29H30N6O6.C26H25N7O3/c1-16(15-37)32-28(38)19-9-11-22(24(13-19)39-3)34-30-35-27-26(29(36-30)41-20-6-4-5-7-20)21(14-31-27)18-8-10-23-25(12-18)40-17(2)33-23;1-16-32-22-5-3-17(13-24(22)40-16)20-15-31-26-25(20)28(41-19-7-11-39-12-8-19)35-29(34-26)33-21-6-4-18(14-23(21)38-2)27(37)30-9-10-36;1-13-29-19-8-4-14(10-21(19)36-13)17-12-28-23-22(17)24(30-16-6-7-16)33-26(32-23)31-18-9-5-15(25(34)27-2)11-20(18)35-3/h8-14,16,20,37H,4-7,15H2,1-3H3,(H,32,38)(H2,31,34,35,36);3-6,13-15,19,36H,7-12H2,1-2H3,(H,30,37)(H2,31,33,34,35);4-5,8-12,16H,6-7H2,1-3H3,(H,27,34)(H3,28,30,31,32,33)/t16-;;/m1../s1
• InChIKey: BFRBZVZFUDPUME-GGMCWBHBSA-N
• XLogP: 14.13
• TPSA: 434.06 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 27
• Rotatable Bonds: 25
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1598.75
LogP ≤ 5	14.13
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of 4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[(2R)-1-hydroxypropan-2-yl]-3-methoxybenzamide;4-[[4-(cyclopropylamino)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;N-(2-hydroxyethyl)-3-methoxy-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?

The IUPAC name of 4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[(2R)-1-hydroxypropan-2-yl]-3-methoxybenzamide;4-[[4-(cyclopropylamino)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;N-(2-hydroxyethyl)-3-methoxy-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide (CID 157334438) is 4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[(2R)-1-hydroxypropan-2-yl]-3-methoxybenzamide;4-[[4-(cyclopropylamino)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;N-(2-hydroxyethyl)-3-methoxy-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide.

What is the SMILES notation for 4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[(2R)-1-hydroxypropan-2-yl]-3-methoxybenzamide;4-[[4-(cyclopropylamino)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;N-(2-hydroxyethyl)-3-methoxy-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?

The canonical SMILES for 4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[(2R)-1-hydroxypropan-2-yl]-3-methoxybenzamide;4-[[4-(cyclopropylamino)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;N-(2-hydroxyethyl)-3-methoxy-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide is CNC(=O)c1ccc(Nc2nc(NC3CC3)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)c(OC)c1.COc1cc(C(=O)NCCO)ccc1Nc1nc(OC2CCOCC2)c2c(-c3ccc4nc(C)oc4c3)c[nH]c2n1.COc1cc(C(=O)N[C@H](C)CO)ccc1Nc1nc(OC2CCCC2)c2c(-c3ccc4nc(C)oc4c3)c[nH]c2n1.

What is the InChIKey of 4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[(2R)-1-hydroxypropan-2-yl]-3-methoxybenzamide;4-[[4-(cyclopropylamino)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;N-(2-hydroxyethyl)-3-methoxy-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?

The InChIKey is BFRBZVZFUDPUME-GGMCWBHBSA-N. The full InChI is InChI=1S/C30H32N6O5.C29H30N6O6.C26H25N7O3/c1-16(15-37)32-28(38)19-9-11-22(24(13-19)39-3)34-30-35-27-26(29(36-30)41-20-6-4-5-7-20)21(14-31-27)18-8-10-23-25(12-18)40-17(2)33-23;1-16-32-22-5-3-17(13-24(22)40-16)20-15-31-26-25(20)28(41-19-7-11-39-12-8-19)35-29(34-26)33-21-6-4-18(14-23(21)38-2)27(37)30-9-10-36;1-13-29-19-8-4-14(10-21(19)36-13)17-12-28-23-22(17)24(30-16-6-7-16)33-26(32-23)31-18-9-5-15(25(34)27-2)11-20(18)35-3/h8-14,16,20,37H,4-7,15H2,1-3H3,(H,32,38)(H2,31,34,35,36);3-6,13-15,19,36H,7-12H2,1-2H3,(H,30,37)(H2,31,33,34,35);4-5,8-12,16H,6-7H2,1-3H3,(H,27,34)(H3,28,30,31,32,33)/t16-;;/m1../s1.

What are the key properties of 4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[(2R)-1-hydroxypropan-2-yl]-3-methoxybenzamide;4-[[4-(cyclopropylamino)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;N-(2-hydroxyethyl)-3-methoxy-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?

4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[(2R)-1-hydroxypropan-2-yl]-3-methoxybenzamide;4-[[4-(cyclopropylamino)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;N-(2-hydroxyethyl)-3-methoxy-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide has a molecular weight of 1598.75 g/mol, XLogP of 14.13, 25 rotatable bonds, 12 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[(2R)-1-hydroxypropan-2-yl]-3-methoxybenzamide;4-[[4-(cyclopropylamino)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;N-(2-hydroxyethyl)-3-methoxy-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 157334438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).