2-chloro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine;[(2R)-pyrrolidin-2-yl]methanol;[(2R)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol

C48H61ClN12O8 — CID 167569773

About 2-chloro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine;[(2R)-pyrrolidin-2-yl]methanol;[(2R)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol

2-chloro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine;[(2R)-pyrrolidin-2-yl]methanol;[(2R)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol (PubChem CID 167569773) has the molecular formula C48H61ClN12O8 and a molecular weight of 969.54 g/mol. Its IUPAC name is 2-chloro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine;[(2R)-pyrrolidin-2-yl]methanol;[(2R)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

• Compound Name: 2-chloro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine;[(2R)-pyrrolidin-2-yl]methanol;[(2R)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol
• PubChem CID: 167569773
• Molecular Formula: C48H61ClN12O8
• Molecular Weight: 969.54 g/mol
• Exact Mass: 968.44
• IUPAC Name: 2-chloro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine;[(2R)-pyrrolidin-2-yl]methanol;[(2R)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol
• SMILES: COc1cc(-n2cnc(Nc3nc(Cl)nc4c3CCC4)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(N4CCC[C@@H]4CO)nc4c3CCC4)c2)cc(OC)c1OC.OC[C@H]1CCCN1
• InChI: InChI=1S/C24H30N6O4.C19H20ClN5O3.C5H11NO/c1-32-19-10-16(11-20(33-2)22(19)34-3)29-12-21(25-14-29)27-23-17-7-4-8-18(17)26-24(28-23)30-9-5-6-15(30)13-31;1-26-14-7-11(8-15(27-2)17(14)28-3)25-9-16(21-10-25)23-18-12-5-4-6-13(12)22-19(20)24-18;7-4-5-2-1-3-6-5/h10-12,14-15,31H,4-9,13H2,1-3H3,(H,26,27,28);7-10H,4-6H2,1-3H3,(H,22,23,24);5-7H,1-4H2/t15-;;5-/m1.1/s1
• InChIKey: FTFOVBQWUJXEBN-OJUNGRRZSA-N
• XLogP: 6.19
• TPSA: 222.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	969.54
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine;[(2R)-pyrrolidin-2-yl]methanol;[(2R)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol?

The IUPAC name of 2-chloro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine;[(2R)-pyrrolidin-2-yl]methanol;[(2R)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol (CID 167569773) is 2-chloro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine;[(2R)-pyrrolidin-2-yl]methanol;[(2R)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol.

What is the SMILES notation for 2-chloro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine;[(2R)-pyrrolidin-2-yl]methanol;[(2R)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol?

The canonical SMILES for 2-chloro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine;[(2R)-pyrrolidin-2-yl]methanol;[(2R)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol is COc1cc(-n2cnc(Nc3nc(Cl)nc4c3CCC4)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(N4CCC[C@@H]4CO)nc4c3CCC4)c2)cc(OC)c1OC.OC[C@H]1CCCN1.

What is the InChIKey of 2-chloro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine;[(2R)-pyrrolidin-2-yl]methanol;[(2R)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol?

The InChIKey is FTFOVBQWUJXEBN-OJUNGRRZSA-N. The full InChI is InChI=1S/C24H30N6O4.C19H20ClN5O3.C5H11NO/c1-32-19-10-16(11-20(33-2)22(19)34-3)29-12-21(25-14-29)27-23-17-7-4-8-18(17)26-24(28-23)30-9-5-6-15(30)13-31;1-26-14-7-11(8-15(27-2)17(14)28-3)25-9-16(21-10-25)23-18-12-5-4-6-13(12)22-19(20)24-18;7-4-5-2-1-3-6-5/h10-12,14-15,31H,4-9,13H2,1-3H3,(H,26,27,28);7-10H,4-6H2,1-3H3,(H,22,23,24);5-7H,1-4H2/t15-;;5-/m1.1/s1.

What are the key properties of 2-chloro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine;[(2R)-pyrrolidin-2-yl]methanol;[(2R)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol?

2-chloro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine;[(2R)-pyrrolidin-2-yl]methanol;[(2R)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol has a molecular weight of 969.54 g/mol, XLogP of 6.19, 15 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine;[(2R)-pyrrolidin-2-yl]methanol;[(2R)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 167569773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).