5-[[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]methylamino]-5-[(3-chloro-4-methoxyphenyl)methyl-[1-methyl-3-propyl-5-[(pyridin-3-ylmethylamino)methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]pentan-1-ol

C47H59Cl2N13O3 — CID 87373571

About 5-[[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]methylamino]-5-[(3-chloro-4-methoxyphenyl)methyl-[1-methyl-3-propyl-5-[(pyridin-3-ylmethylamino)methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]pentan-1-ol

5-[[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]methylamino]-5-[(3-chloro-4-methoxyphenyl)methyl-[1-methyl-3-propyl-5-[(pyridin-3-ylmethylamino)methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]pentan-1-ol (PubChem CID 87373571) has the molecular formula C47H59Cl2N13O3 and a molecular weight of 924.98 g/mol. Its IUPAC name is 5-[[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]methylamino]-5-[(3-chloro-4-methoxyphenyl)methyl-[1-methyl-3-propyl-5-[(pyridin-3-ylmethylamino)methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]pentan-1-ol.

Molecular Properties

• Compound Name: 5-[[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]methylamino]-5-[(3-chloro-4-methoxyphenyl)methyl-[1-methyl-3-propyl-5-[(pyridin-3-ylmethylamino)methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]pentan-1-ol
• PubChem CID: 87373571
• Molecular Formula: C47H59Cl2N13O3
• Molecular Weight: 924.98 g/mol
• Exact Mass: 923.42
• IUPAC Name: 5-[[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]methylamino]-5-[(3-chloro-4-methoxyphenyl)methyl-[1-methyl-3-propyl-5-[(pyridin-3-ylmethylamino)methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]pentan-1-ol
• SMILES: CCCc1nn(C)c2c(NCc3ccc(OC)c(Cl)c3)nc(CNC(CCCCO)N(Cc3ccc(OC)c(Cl)c3)c3nc(CNCc4cccnc4)nc4c(CCC)nn(C)c34)nc12
• InChI: InChI=1S/C47H59Cl2N13O3/c1-7-12-35-42-44(60(3)58-35)46(53-26-30-16-18-37(64-5)33(48)22-30)56-40(55-42)28-52-41(15-9-10-21-63)62(29-31-17-19-38(65-6)34(49)23-31)47-45-43(36(13-8-2)59-61(45)4)54-39(57-47)27-51-25-32-14-11-20-50-24-32/h11,14,16-20,22-24,41,51-52,63H,7-10,12-13,15,21,25-29H2,1-6H3,(H,53,55,56)
• InChIKey: CQRVBWXGVDCZAN-UHFFFAOYSA-N
• XLogP: 7.85
• TPSA: 178.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	924.98
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]methylamino]-5-[(3-chloro-4-methoxyphenyl)methyl-[1-methyl-3-propyl-5-[(pyridin-3-ylmethylamino)methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]pentan-1-ol?

The IUPAC name of 5-[[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]methylamino]-5-[(3-chloro-4-methoxyphenyl)methyl-[1-methyl-3-propyl-5-[(pyridin-3-ylmethylamino)methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]pentan-1-ol (CID 87373571) is 5-[[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]methylamino]-5-[(3-chloro-4-methoxyphenyl)methyl-[1-methyl-3-propyl-5-[(pyridin-3-ylmethylamino)methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]pentan-1-ol.

What is the SMILES notation for 5-[[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]methylamino]-5-[(3-chloro-4-methoxyphenyl)methyl-[1-methyl-3-propyl-5-[(pyridin-3-ylmethylamino)methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]pentan-1-ol?

The canonical SMILES for 5-[[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]methylamino]-5-[(3-chloro-4-methoxyphenyl)methyl-[1-methyl-3-propyl-5-[(pyridin-3-ylmethylamino)methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]pentan-1-ol is CCCc1nn(C)c2c(NCc3ccc(OC)c(Cl)c3)nc(CNC(CCCCO)N(Cc3ccc(OC)c(Cl)c3)c3nc(CNCc4cccnc4)nc4c(CCC)nn(C)c34)nc12.

What is the InChIKey of 5-[[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]methylamino]-5-[(3-chloro-4-methoxyphenyl)methyl-[1-methyl-3-propyl-5-[(pyridin-3-ylmethylamino)methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]pentan-1-ol?

The InChIKey is CQRVBWXGVDCZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H59Cl2N13O3/c1-7-12-35-42-44(60(3)58-35)46(53-26-30-16-18-37(64-5)33(48)22-30)56-40(55-42)28-52-41(15-9-10-21-63)62(29-31-17-19-38(65-6)34(49)23-31)47-45-43(36(13-8-2)59-61(45)4)54-39(57-47)27-51-25-32-14-11-20-50-24-32/h11,14,16-20,22-24,41,51-52,63H,7-10,12-13,15,21,25-29H2,1-6H3,(H,53,55,56).

What are the key properties of 5-[[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]methylamino]-5-[(3-chloro-4-methoxyphenyl)methyl-[1-methyl-3-propyl-5-[(pyridin-3-ylmethylamino)methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]pentan-1-ol?

5-[[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]methylamino]-5-[(3-chloro-4-methoxyphenyl)methyl-[1-methyl-3-propyl-5-[(pyridin-3-ylmethylamino)methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]pentan-1-ol has a molecular weight of 924.98 g/mol, XLogP of 7.85, 24 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]methylamino]-5-[(3-chloro-4-methoxyphenyl)methyl-[1-methyl-3-propyl-5-[(pyridin-3-ylmethylamino)methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]pentan-1-ol is sourced from PubChem (CID 87373571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).