4-[[5-(3-chloro-4-hydroxyphenyl)-4-cyclopentyloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopentyloxy-5-[4-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[4-cyclopentyloxy-2-[(4-methyl-1H-indazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenol;4-[4-cyclopentyloxy-2-[(6-methyl-1H-indazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenol

C₁₀₃H₁₀₃ClN₂₂O₁₂ — CID 159466746

About 4-[[5-(3-chloro-4-hydroxyphenyl)-4-cyclopentyloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopentyloxy-5-[4-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[4-cyclopentyloxy-2-[(4-methyl-1H-indazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenol;4-[4-cyclopentyloxy-2-[(6-methyl-1H-indazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenol

4-[[5-(3-chloro-4-hydroxyphenyl)-4-cyclopentyloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopentyloxy-5-[4-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[4-cyclopentyloxy-2-[(4-methyl-1H-indazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenol;4-[4-cyclopentyloxy-2-[(6-methyl-1H-indazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenol (PubChem CID 159466746) has the molecular formula C₁₀₃H₁₀₃ClN₂₂O₁₂ and a molecular weight of 1876.55 g/mol. Its IUPAC name is 4-[[5-(3-chloro-4-hydroxyphenyl)-4-cyclopentyloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopentyloxy-5-[4-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[4-cyclopentyloxy-2-[(4-methyl-1H-indazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenol;4-[4-cyclopentyloxy-2-[(6-methyl-1H-indazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenol.

Molecular Properties

• Compound Name: 4-[[5-(3-chloro-4-hydroxyphenyl)-4-cyclopentyloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopentyloxy-5-[4-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[4-cyclopentyloxy-2-[(4-methyl-1H-indazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenol;4-[4-cyclopentyloxy-2-[(6-methyl-1H-indazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenol
• PubChem CID: 159466746
• Molecular Formula: C₁₀₃H₁₀₃ClN₂₂O₁₂
• Molecular Weight: 1876.55 g/mol
• Exact Mass: 1874.78
• IUPAC Name: 4-[[5-(3-chloro-4-hydroxyphenyl)-4-cyclopentyloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopentyloxy-5-[4-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[4-cyclopentyloxy-2-[(4-methyl-1H-indazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenol;4-[4-cyclopentyloxy-2-[(6-methyl-1H-indazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenol
• SMILES: CNC(=O)c1ccc(Nc2nc(OC3CCCC3)c3c(-c4ccc(CO)cc4)c[nH]c3n2)c(OC)c1.CNC(=O)c1ccc(Nc2nc(OC3CCCC3)c3c(-c4ccc(O)c(Cl)c4)c[nH]c3n2)c(OC)c1.Cc1c(Nc2nc(OC3CCCC3)c3c(-c4ccc(O)cc4)c[nH]c3n2)ccc2[nH]ncc12.Cc1cc2[nH]ncc2cc1Nc1nc(OC2CCCC2)c2c(-c3ccc(O)cc3)c[nH]c2n1
• InChI: InChI=1S/C27H29N5O4.C26H26ClN5O4.2C25H24N6O2/c1-28-25(34)18-11-12-21(22(13-18)35-2)30-27-31-24-23(26(32-27)36-19-5-3-4-6-19)20(14-29-24)17-9-7-16(15-33)8-10-17;1-28-24(34)15-7-9-19(21(12-15)35-2)30-26-31-23-22(25(32-26)36-16-5-3-4-6-16)17(13-29-23)14-8-10-20(33)18(27)11-14;1-14-10-21-16(12-27-31-21)11-20(14)28-25-29-23-22(24(30-25)33-18-4-2-3-5-18)19(13-26-23)15-6-8-17(32)9-7-15;1-14-18-13-27-31-21(18)11-10-20(14)28-25-29-23-22(24(30-25)33-17-4-2-3-5-17)19(12-26-23)15-6-8-16(32)9-7-15/h7-14,19,33H,3-6,15H2,1-2H3,(H,28,34)(H2,29,30,31,32);7-13,16,33H,3-6H2,1-2H3,(H,28,34)(H2,29,30,31,32);6-13,18,32H,2-5H2,1H3,(H,27,31)(H2,26,28,29,30);6-13,17,32H,2-5H2,1H3,(H,27,31)(H2,26,28,29,30)
• InChIKey: LVGYGETUXXPHQJ-UHFFFAOYSA-N
• XLogP: 21.13
• TPSA: 466.26 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 26
• Rotatable Bonds: 25
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1876.55
LogP ≤ 5	21.13
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3-chloro-4-hydroxyphenyl)-4-cyclopentyloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopentyloxy-5-[4-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[4-cyclopentyloxy-2-[(4-methyl-1H-indazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenol;4-[4-cyclopentyloxy-2-[(6-methyl-1H-indazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenol?

The IUPAC name of 4-[[5-(3-chloro-4-hydroxyphenyl)-4-cyclopentyloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopentyloxy-5-[4-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[4-cyclopentyloxy-2-[(4-methyl-1H-indazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenol;4-[4-cyclopentyloxy-2-[(6-methyl-1H-indazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenol (CID 159466746) is 4-[[5-(3-chloro-4-hydroxyphenyl)-4-cyclopentyloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopentyloxy-5-[4-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[4-cyclopentyloxy-2-[(4-methyl-1H-indazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenol;4-[4-cyclopentyloxy-2-[(6-methyl-1H-indazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenol.

What is the SMILES notation for 4-[[5-(3-chloro-4-hydroxyphenyl)-4-cyclopentyloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopentyloxy-5-[4-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[4-cyclopentyloxy-2-[(4-methyl-1H-indazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenol;4-[4-cyclopentyloxy-2-[(6-methyl-1H-indazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenol?

The canonical SMILES for 4-[[5-(3-chloro-4-hydroxyphenyl)-4-cyclopentyloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopentyloxy-5-[4-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[4-cyclopentyloxy-2-[(4-methyl-1H-indazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenol;4-[4-cyclopentyloxy-2-[(6-methyl-1H-indazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenol is CNC(=O)c1ccc(Nc2nc(OC3CCCC3)c3c(-c4ccc(CO)cc4)c[nH]c3n2)c(OC)c1.CNC(=O)c1ccc(Nc2nc(OC3CCCC3)c3c(-c4ccc(O)c(Cl)c4)c[nH]c3n2)c(OC)c1.Cc1c(Nc2nc(OC3CCCC3)c3c(-c4ccc(O)cc4)c[nH]c3n2)ccc2[nH]ncc12.Cc1cc2[nH]ncc2cc1Nc1nc(OC2CCCC2)c2c(-c3ccc(O)cc3)c[nH]c2n1.

What is the InChIKey of 4-[[5-(3-chloro-4-hydroxyphenyl)-4-cyclopentyloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopentyloxy-5-[4-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[4-cyclopentyloxy-2-[(4-methyl-1H-indazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenol;4-[4-cyclopentyloxy-2-[(6-methyl-1H-indazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenol?

The InChIKey is LVGYGETUXXPHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4.C26H26ClN5O4.2C25H24N6O2/c1-28-25(34)18-11-12-21(22(13-18)35-2)30-27-31-24-23(26(32-27)36-19-5-3-4-6-19)20(14-29-24)17-9-7-16(15-33)8-10-17;1-28-24(34)15-7-9-19(21(12-15)35-2)30-26-31-23-22(25(32-26)36-16-5-3-4-6-16)17(13-29-23)14-8-10-20(33)18(27)11-14;1-14-10-21-16(12-27-31-21)11-20(14)28-25-29-23-22(24(30-25)33-18-4-2-3-5-18)19(13-26-23)15-6-8-17(32)9-7-15;1-14-18-13-27-31-21(18)11-10-20(14)28-25-29-23-22(24(30-25)33-17-4-2-3-5-17)19(12-26-23)15-6-8-16(32)9-7-15/h7-14,19,33H,3-6,15H2,1-2H3,(H,28,34)(H2,29,30,31,32);7-13,16,33H,3-6H2,1-2H3,(H,28,34)(H2,29,30,31,32);6-13,18,32H,2-5H2,1H3,(H,27,31)(H2,26,28,29,30);6-13,17,32H,2-5H2,1H3,(H,27,31)(H2,26,28,29,30).

What are the key properties of 4-[[5-(3-chloro-4-hydroxyphenyl)-4-cyclopentyloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopentyloxy-5-[4-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[4-cyclopentyloxy-2-[(4-methyl-1H-indazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenol;4-[4-cyclopentyloxy-2-[(6-methyl-1H-indazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenol?

4-[[5-(3-chloro-4-hydroxyphenyl)-4-cyclopentyloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopentyloxy-5-[4-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[4-cyclopentyloxy-2-[(4-methyl-1H-indazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenol;4-[4-cyclopentyloxy-2-[(6-methyl-1H-indazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenol has a molecular weight of 1876.55 g/mol, XLogP of 21.13, 25 rotatable bonds, 16 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-(3-chloro-4-hydroxyphenyl)-4-cyclopentyloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopentyloxy-5-[4-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[4-cyclopentyloxy-2-[(4-methyl-1H-indazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenol;4-[4-cyclopentyloxy-2-[(6-methyl-1H-indazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenol is sourced from PubChem (CID 159466746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159466746 — identifiers, structure, computed properties (public domain)

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