4-[[4-(cyclopentylamino)-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopentyloxy-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-fluoro-N-methylbenzamide;4-[[5-(4-hydroxyphenyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide

C77H79FN16O11 — CID 157194322

About 4-[[4-(cyclopentylamino)-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopentyloxy-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-fluoro-N-methylbenzamide;4-[[5-(4-hydroxyphenyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide

4-[[4-(cyclopentylamino)-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopentyloxy-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-fluoro-N-methylbenzamide;4-[[5-(4-hydroxyphenyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide (PubChem CID 157194322) has the molecular formula C77H79FN16O11 and a molecular weight of 1423.58 g/mol. Its IUPAC name is 4-[[4-(cyclopentylamino)-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopentyloxy-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-fluoro-N-methylbenzamide;4-[[5-(4-hydroxyphenyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[[4-(cyclopentylamino)-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopentyloxy-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-fluoro-N-methylbenzamide;4-[[5-(4-hydroxyphenyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide
• PubChem CID: 157194322
• Molecular Formula: C77H79FN16O11
• Molecular Weight: 1423.58 g/mol
• Exact Mass: 1422.61
• IUPAC Name: 4-[[4-(cyclopentylamino)-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopentyloxy-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-fluoro-N-methylbenzamide;4-[[5-(4-hydroxyphenyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide
• SMILES: CNC(=O)c1ccc(Nc2nc(NC3CCCC3)c3c(-c4ccc(O)cc4)c[nH]c3n2)c(OC)c1.CNC(=O)c1ccc(Nc2nc(OC3CCCC3)c3c(-c4ccc(O)cc4)c[nH]c3n2)c(F)c1.CNC(=O)c1ccc(Nc2nc(OC3CCOCC3)c3c(-c4ccc(O)cc4)c[nH]c3n2)c(OC)c1
• InChI: InChI=1S/C26H28N6O3.C26H27N5O5.C25H24FN5O3/c1-27-25(34)16-9-12-20(21(13-16)35-2)30-26-31-23-22(24(32-26)29-17-5-3-4-6-17)19(14-28-23)15-7-10-18(33)11-8-15;1-27-24(33)16-5-8-20(21(13-16)34-2)29-26-30-23-22(25(31-26)36-18-9-11-35-12-10-18)19(14-28-23)15-3-6-17(32)7-4-15;1-27-23(33)15-8-11-20(19(26)12-15)29-25-30-22-21(24(31-25)34-17-4-2-3-5-17)18(13-28-22)14-6-9-16(32)10-7-14/h7-14,17,33H,3-6H2,1-2H3,(H,27,34)(H3,28,29,30,31,32);3-8,13-14,18,32H,9-12H2,1-2H3,(H,27,33)(H2,28,29,30,31);6-13,17,32H,2-5H2,1H3,(H,27,33)(H2,28,29,30,31)
• InChIKey: AQBIXEHLCOICFB-UHFFFAOYSA-N
• XLogP: 13.69
• TPSA: 366.97 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 21
• Rotatable Bonds: 20
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1423.58
LogP ≤ 5	13.69
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(cyclopentylamino)-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopentyloxy-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-fluoro-N-methylbenzamide;4-[[5-(4-hydroxyphenyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide?

The IUPAC name of 4-[[4-(cyclopentylamino)-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopentyloxy-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-fluoro-N-methylbenzamide;4-[[5-(4-hydroxyphenyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide (CID 157194322) is 4-[[4-(cyclopentylamino)-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopentyloxy-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-fluoro-N-methylbenzamide;4-[[5-(4-hydroxyphenyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide.

What is the SMILES notation for 4-[[4-(cyclopentylamino)-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopentyloxy-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-fluoro-N-methylbenzamide;4-[[5-(4-hydroxyphenyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide?

The canonical SMILES for 4-[[4-(cyclopentylamino)-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopentyloxy-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-fluoro-N-methylbenzamide;4-[[5-(4-hydroxyphenyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide is CNC(=O)c1ccc(Nc2nc(NC3CCCC3)c3c(-c4ccc(O)cc4)c[nH]c3n2)c(OC)c1.CNC(=O)c1ccc(Nc2nc(OC3CCCC3)c3c(-c4ccc(O)cc4)c[nH]c3n2)c(F)c1.CNC(=O)c1ccc(Nc2nc(OC3CCOCC3)c3c(-c4ccc(O)cc4)c[nH]c3n2)c(OC)c1.

What is the InChIKey of 4-[[4-(cyclopentylamino)-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopentyloxy-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-fluoro-N-methylbenzamide;4-[[5-(4-hydroxyphenyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide?

The InChIKey is AQBIXEHLCOICFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O3.C26H27N5O5.C25H24FN5O3/c1-27-25(34)16-9-12-20(21(13-16)35-2)30-26-31-23-22(24(32-26)29-17-5-3-4-6-17)19(14-28-23)15-7-10-18(33)11-8-15;1-27-24(33)16-5-8-20(21(13-16)34-2)29-26-30-23-22(25(31-26)36-18-9-11-35-12-10-18)19(14-28-23)15-3-6-17(32)7-4-15;1-27-23(33)15-8-11-20(19(26)12-15)29-25-30-22-21(24(31-25)34-17-4-2-3-5-17)18(13-28-22)14-6-9-16(32)10-7-14/h7-14,17,33H,3-6H2,1-2H3,(H,27,34)(H3,28,29,30,31,32);3-8,13-14,18,32H,9-12H2,1-2H3,(H,27,33)(H2,28,29,30,31);6-13,17,32H,2-5H2,1H3,(H,27,33)(H2,28,29,30,31).

What are the key properties of 4-[[4-(cyclopentylamino)-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopentyloxy-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-fluoro-N-methylbenzamide;4-[[5-(4-hydroxyphenyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide?

4-[[4-(cyclopentylamino)-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopentyloxy-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-fluoro-N-methylbenzamide;4-[[5-(4-hydroxyphenyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide has a molecular weight of 1423.58 g/mol, XLogP of 13.69, 20 rotatable bonds, 13 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(cyclopentylamino)-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopentyloxy-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-fluoro-N-methylbenzamide;4-[[5-(4-hydroxyphenyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide is sourced from PubChem (CID 157194322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).