4-[[5-(2-chloro-4-hydroxyphenyl)-4-cyclohexyloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;4-[4-cyclohexyloxy-2-[[3-(1H-pyrazol-4-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-5-yl]phenol;4-[[4-cyclopentyloxy-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide;4-[[4-cyclopentyloxy-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-ethyl-N-methylbenzamide

C108H110ClN19O11 — CID 159240769

About 4-[[5-(2-chloro-4-hydroxyphenyl)-4-cyclohexyloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;4-[4-cyclohexyloxy-2-[[3-(1H-pyrazol-4-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-5-yl]phenol;4-[[4-cyclopentyloxy-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide;4-[[4-cyclopentyloxy-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-ethyl-N-methylbenzamide

4-[[5-(2-chloro-4-hydroxyphenyl)-4-cyclohexyloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;4-[4-cyclohexyloxy-2-[[3-(1H-pyrazol-4-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-5-yl]phenol;4-[[4-cyclopentyloxy-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide;4-[[4-cyclopentyloxy-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-ethyl-N-methylbenzamide (PubChem CID 159240769) has the molecular formula C108H110ClN19O11 and a molecular weight of 1885.64 g/mol. Its IUPAC name is 4-[[5-(2-chloro-4-hydroxyphenyl)-4-cyclohexyloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;4-[4-cyclohexyloxy-2-[[3-(1H-pyrazol-4-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-5-yl]phenol;4-[[4-cyclopentyloxy-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide;4-[[4-cyclopentyloxy-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-ethyl-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[[5-(2-chloro-4-hydroxyphenyl)-4-cyclohexyloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;4-[4-cyclohexyloxy-2-[[3-(1H-pyrazol-4-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-5-yl]phenol;4-[[4-cyclopentyloxy-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide;4-[[4-cyclopentyloxy-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-ethyl-N-methylbenzamide
• PubChem CID: 159240769
• Molecular Formula: C108H110ClN19O11
• Molecular Weight: 1885.64 g/mol
• Exact Mass: 1883.83
• IUPAC Name: 4-[[5-(2-chloro-4-hydroxyphenyl)-4-cyclohexyloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;4-[4-cyclohexyloxy-2-[[3-(1H-pyrazol-4-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-5-yl]phenol;4-[[4-cyclopentyloxy-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide;4-[[4-cyclopentyloxy-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-ethyl-N-methylbenzamide
• SMILES: CCc1cc(C(=O)NC)ccc1Nc1nc(OC2CCCC2)c2c(-c3ccc(O)cc3)c[nH]c2n1.CNC(=O)c1ccc(Nc2nc(OC3CCCC3)c3c(-c4ccc(O)cc4)c[nH]c3n2)c(C)c1.CNC(=O)c1ccc(Nc2nc(OC3CCCCC3)c3c(-c4ccc(O)cc4Cl)c[nH]c3n2)cc1.Oc1ccc(C2=CCc3nc(Cc4cccc(-c5cn[nH]c5)c4)nc(OC4CCCCC4)c32)cc1
• InChI: InChI=1S/C29H28N4O2.C27H29N5O3.C26H26ClN5O3.C26H27N5O3/c34-23-11-9-20(10-12-23)25-13-14-26-28(25)29(35-24-7-2-1-3-8-24)33-27(32-26)16-19-5-4-6-21(15-19)22-17-30-31-18-22;1-3-16-14-18(25(34)28-2)10-13-22(16)30-27-31-24-23(26(32-27)35-20-6-4-5-7-20)21(15-29-24)17-8-11-19(33)12-9-17;1-28-24(34)15-7-9-16(10-8-15)30-26-31-23-22(25(32-26)35-18-5-3-2-4-6-18)20(14-29-23)19-12-11-17(33)13-21(19)27;1-15-13-17(24(33)27-2)9-12-21(15)29-26-30-23-22(25(31-26)34-19-5-3-4-6-19)20(14-28-23)16-7-10-18(32)11-8-16/h4-6,9-13,15,17-18,24,34H,1-3,7-8,14,16H2,(H,30,31);8-15,20,33H,3-7H2,1-2H3,(H,28,34)(H2,29,30,31,32);7-14,18,33H,2-6H2,1H3,(H,28,34)(H2,29,30,31,32);7-14,19,32H,3-6H2,1-2H3,(H,27,33)(H2,28,29,30,31)
• InChIKey: KUBHOPQPSHCCRF-UHFFFAOYSA-N
• XLogP: 22.04
• TPSA: 420.40 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 23
• Rotatable Bonds: 25
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1885.64
LogP ≤ 5	22.04
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-chloro-4-hydroxyphenyl)-4-cyclohexyloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;4-[4-cyclohexyloxy-2-[[3-(1H-pyrazol-4-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-5-yl]phenol;4-[[4-cyclopentyloxy-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide;4-[[4-cyclopentyloxy-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-ethyl-N-methylbenzamide?

The IUPAC name of 4-[[5-(2-chloro-4-hydroxyphenyl)-4-cyclohexyloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;4-[4-cyclohexyloxy-2-[[3-(1H-pyrazol-4-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-5-yl]phenol;4-[[4-cyclopentyloxy-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide;4-[[4-cyclopentyloxy-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-ethyl-N-methylbenzamide (CID 159240769) is 4-[[5-(2-chloro-4-hydroxyphenyl)-4-cyclohexyloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;4-[4-cyclohexyloxy-2-[[3-(1H-pyrazol-4-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-5-yl]phenol;4-[[4-cyclopentyloxy-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide;4-[[4-cyclopentyloxy-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-ethyl-N-methylbenzamide.

What is the SMILES notation for 4-[[5-(2-chloro-4-hydroxyphenyl)-4-cyclohexyloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;4-[4-cyclohexyloxy-2-[[3-(1H-pyrazol-4-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-5-yl]phenol;4-[[4-cyclopentyloxy-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide;4-[[4-cyclopentyloxy-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-ethyl-N-methylbenzamide?

The canonical SMILES for 4-[[5-(2-chloro-4-hydroxyphenyl)-4-cyclohexyloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;4-[4-cyclohexyloxy-2-[[3-(1H-pyrazol-4-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-5-yl]phenol;4-[[4-cyclopentyloxy-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide;4-[[4-cyclopentyloxy-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-ethyl-N-methylbenzamide is CCc1cc(C(=O)NC)ccc1Nc1nc(OC2CCCC2)c2c(-c3ccc(O)cc3)c[nH]c2n1.CNC(=O)c1ccc(Nc2nc(OC3CCCC3)c3c(-c4ccc(O)cc4)c[nH]c3n2)c(C)c1.CNC(=O)c1ccc(Nc2nc(OC3CCCCC3)c3c(-c4ccc(O)cc4Cl)c[nH]c3n2)cc1.Oc1ccc(C2=CCc3nc(Cc4cccc(-c5cn[nH]c5)c4)nc(OC4CCCCC4)c32)cc1.

What is the InChIKey of 4-[[5-(2-chloro-4-hydroxyphenyl)-4-cyclohexyloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;4-[4-cyclohexyloxy-2-[[3-(1H-pyrazol-4-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-5-yl]phenol;4-[[4-cyclopentyloxy-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide;4-[[4-cyclopentyloxy-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-ethyl-N-methylbenzamide?

The InChIKey is KUBHOPQPSHCCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O2.C27H29N5O3.C26H26ClN5O3.C26H27N5O3/c34-23-11-9-20(10-12-23)25-13-14-26-28(25)29(35-24-7-2-1-3-8-24)33-27(32-26)16-19-5-4-6-21(15-19)22-17-30-31-18-22;1-3-16-14-18(25(34)28-2)10-13-22(16)30-27-31-24-23(26(32-27)35-20-6-4-5-7-20)21(15-29-24)17-8-11-19(33)12-9-17;1-28-24(34)15-7-9-16(10-8-15)30-26-31-23-22(25(32-26)35-18-5-3-2-4-6-18)20(14-29-23)19-12-11-17(33)13-21(19)27;1-15-13-17(24(33)27-2)9-12-21(15)29-26-30-23-22(25(31-26)34-19-5-3-4-6-19)20(14-28-23)16-7-10-18(32)11-8-16/h4-6,9-13,15,17-18,24,34H,1-3,7-8,14,16H2,(H,30,31);8-15,20,33H,3-7H2,1-2H3,(H,28,34)(H2,29,30,31,32);7-14,18,33H,2-6H2,1H3,(H,28,34)(H2,29,30,31,32);7-14,19,32H,3-6H2,1-2H3,(H,27,33)(H2,28,29,30,31).

What are the key properties of 4-[[5-(2-chloro-4-hydroxyphenyl)-4-cyclohexyloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;4-[4-cyclohexyloxy-2-[[3-(1H-pyrazol-4-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-5-yl]phenol;4-[[4-cyclopentyloxy-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide;4-[[4-cyclopentyloxy-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-ethyl-N-methylbenzamide?

4-[[5-(2-chloro-4-hydroxyphenyl)-4-cyclohexyloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;4-[4-cyclohexyloxy-2-[[3-(1H-pyrazol-4-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-5-yl]phenol;4-[[4-cyclopentyloxy-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide;4-[[4-cyclopentyloxy-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-ethyl-N-methylbenzamide has a molecular weight of 1885.64 g/mol, XLogP of 22.04, 25 rotatable bonds, 14 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-(2-chloro-4-hydroxyphenyl)-4-cyclohexyloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;4-[4-cyclohexyloxy-2-[[3-(1H-pyrazol-4-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-5-yl]phenol;4-[[4-cyclopentyloxy-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide;4-[[4-cyclopentyloxy-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-ethyl-N-methylbenzamide is sourced from PubChem (CID 159240769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).