5-[[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]methylamino]pentan-1-ol;3-[4-[[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]methyl]piperazin-1-yl]propane-1,2-diol;N-[(3-chloro-4-methoxyphenyl)methyl]-1-methyl-3-propyl-5-[(pyridin-3-ylmethylamino)methyl]pyrazolo[4,5-d]pyrimidin-7-amine

C72H97Cl3N20O6 — CID 22060067

About 5-[[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]methylamino]pentan-1-ol;3-[4-[[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]methyl]piperazin-1-yl]propane-1,2-diol;N-[(3-chloro-4-methoxyphenyl)methyl]-1-methyl-3-propyl-5-[(pyridin-3-ylmethylamino)methyl]pyrazolo[4,5-d]pyrimidin-7-amine

5-[[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]methylamino]pentan-1-ol;3-[4-[[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]methyl]piperazin-1-yl]propane-1,2-diol;N-[(3-chloro-4-methoxyphenyl)methyl]-1-methyl-3-propyl-5-[(pyridin-3-ylmethylamino)methyl]pyrazolo[4,5-d]pyrimidin-7-amine (PubChem CID 22060067) has the molecular formula C72H97Cl3N20O6 and a molecular weight of 1445.06 g/mol. Its IUPAC name is 5-[[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]methylamino]pentan-1-ol;3-[4-[[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]methyl]piperazin-1-yl]propane-1,2-diol;N-[(3-chloro-4-methoxyphenyl)methyl]-1-methyl-3-propyl-5-[(pyridin-3-ylmethylamino)methyl]pyrazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

• Compound Name: 5-[[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]methylamino]pentan-1-ol;3-[4-[[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]methyl]piperazin-1-yl]propane-1,2-diol;N-[(3-chloro-4-methoxyphenyl)methyl]-1-methyl-3-propyl-5-[(pyridin-3-ylmethylamino)methyl]pyrazolo[4,5-d]pyrimidin-7-amine
• PubChem CID: 22060067
• Molecular Formula: C72H97Cl3N20O6
• Molecular Weight: 1445.06 g/mol
• Exact Mass: 1442.70
• IUPAC Name: 5-[[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]methylamino]pentan-1-ol;3-[4-[[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]methyl]piperazin-1-yl]propane-1,2-diol;N-[(3-chloro-4-methoxyphenyl)methyl]-1-methyl-3-propyl-5-[(pyridin-3-ylmethylamino)methyl]pyrazolo[4,5-d]pyrimidin-7-amine
• SMILES: CCCc1nn(C)c2c(NCc3ccc(OC)c(Cl)c3)nc(CN3CCN(CC(O)CO)CC3)nc12.CCCc1nn(C)c2c(NCc3ccc(OC)c(Cl)c3)nc(CNCCCCCO)nc12.CCCc1nn(C)c2c(NCc3ccc(OC)c(Cl)c3)nc(CNCc3cccnc3)nc12
• InChI: InChI=1S/C25H36ClN7O3.C24H28ClN7O.C23H33ClN6O2/c1-4-5-20-23-24(31(2)30-20)25(27-13-17-6-7-21(36-3)19(26)12-17)29-22(28-23)15-33-10-8-32(9-11-33)14-18(35)16-34;1-4-6-19-22-23(32(2)31-19)24(28-14-16-8-9-20(33-3)18(25)11-16)30-21(29-22)15-27-13-17-7-5-10-26-12-17;1-4-8-18-21-22(30(2)29-18)23(26-14-16-9-10-19(32-3)17(24)13-16)28-20(27-21)15-25-11-6-5-7-12-31/h6-7,12,18,34-35H,4-5,8-11,13-16H2,1-3H3,(H,27,28,29);5,7-12,27H,4,6,13-15H2,1-3H3,(H,28,29,30);9-10,13,25,31H,4-8,11-12,14-15H2,1-3H3,(H,26,27,28)
• InChIKey: OVDPDKWVKBKDLR-UHFFFAOYSA-N
• XLogP: 10.18
• TPSA: 298.70 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 26
• Rotatable Bonds: 34
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1445.06
LogP ≤ 5	10.18
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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]pentan-1-ol;3-[4-[[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]methyl]piperazin-1-yl]propane-1,2-diol;N-[(3-chloro-4-methoxyphenyl)methyl]-1-methyl-3-propyl-5-[(pyridin-3-ylmethylamino)methyl]pyrazolo[4,5-d]pyrimidin-7-amine?

The IUPAC name of 5-[[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]methylamino]pentan-1-ol;3-[4-[[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]methyl]piperazin-1-yl]propane-1,2-diol;N-[(3-chloro-4-methoxyphenyl)methyl]-1-methyl-3-propyl-5-[(pyridin-3-ylmethylamino)methyl]pyrazolo[4,5-d]pyrimidin-7-amine (CID 22060067) is 5-[[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]methylamino]pentan-1-ol;3-[4-[[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]methyl]piperazin-1-yl]propane-1,2-diol;N-[(3-chloro-4-methoxyphenyl)methyl]-1-methyl-3-propyl-5-[(pyridin-3-ylmethylamino)methyl]pyrazolo[4,5-d]pyrimidin-7-amine.

What is the SMILES notation for 5-[[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]methylamino]pentan-1-ol;3-[4-[[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]methyl]piperazin-1-yl]propane-1,2-diol;N-[(3-chloro-4-methoxyphenyl)methyl]-1-methyl-3-propyl-5-[(pyridin-3-ylmethylamino)methyl]pyrazolo[4,5-d]pyrimidin-7-amine?

The canonical SMILES for 5-[[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]methylamino]pentan-1-ol;3-[4-[[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]methyl]piperazin-1-yl]propane-1,2-diol;N-[(3-chloro-4-methoxyphenyl)methyl]-1-methyl-3-propyl-5-[(pyridin-3-ylmethylamino)methyl]pyrazolo[4,5-d]pyrimidin-7-amine is CCCc1nn(C)c2c(NCc3ccc(OC)c(Cl)c3)nc(CN3CCN(CC(O)CO)CC3)nc12.CCCc1nn(C)c2c(NCc3ccc(OC)c(Cl)c3)nc(CNCCCCCO)nc12.CCCc1nn(C)c2c(NCc3ccc(OC)c(Cl)c3)nc(CNCc3cccnc3)nc12.

What is the InChIKey of 5-[[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]methylamino]pentan-1-ol;3-[4-[[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]methyl]piperazin-1-yl]propane-1,2-diol;N-[(3-chloro-4-methoxyphenyl)methyl]-1-methyl-3-propyl-5-[(pyridin-3-ylmethylamino)methyl]pyrazolo[4,5-d]pyrimidin-7-amine?

The InChIKey is OVDPDKWVKBKDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36ClN7O3.C24H28ClN7O.C23H33ClN6O2/c1-4-5-20-23-24(31(2)30-20)25(27-13-17-6-7-21(36-3)19(26)12-17)29-22(28-23)15-33-10-8-32(9-11-33)14-18(35)16-34;1-4-6-19-22-23(32(2)31-19)24(28-14-16-8-9-20(33-3)18(25)11-16)30-21(29-22)15-27-13-17-7-5-10-26-12-17;1-4-8-18-21-22(30(2)29-18)23(26-14-16-9-10-19(32-3)17(24)13-16)28-20(27-21)15-25-11-6-5-7-12-31/h6-7,12,18,34-35H,4-5,8-11,13-16H2,1-3H3,(H,27,28,29);5,7-12,27H,4,6,13-15H2,1-3H3,(H,28,29,30);9-10,13,25,31H,4-8,11-12,14-15H2,1-3H3,(H,26,27,28).

What are the key properties of 5-[[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]methylamino]pentan-1-ol;3-[4-[[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]methyl]piperazin-1-yl]propane-1,2-diol;N-[(3-chloro-4-methoxyphenyl)methyl]-1-methyl-3-propyl-5-[(pyridin-3-ylmethylamino)methyl]pyrazolo[4,5-d]pyrimidin-7-amine?

5-[[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]methylamino]pentan-1-ol;3-[4-[[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]methyl]piperazin-1-yl]propane-1,2-diol;N-[(3-chloro-4-methoxyphenyl)methyl]-1-methyl-3-propyl-5-[(pyridin-3-ylmethylamino)methyl]pyrazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 1445.06 g/mol, XLogP of 10.18, 34 rotatable bonds, 8 hydrogen bond donors, and 26 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]pentan-1-ol;3-[4-[[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]methyl]piperazin-1-yl]propane-1,2-diol;N-[(3-chloro-4-methoxyphenyl)methyl]-1-methyl-3-propyl-5-[(pyridin-3-ylmethylamino)methyl]pyrazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 22060067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).