[7-[[(3S)-1-hydroxyhexan-3-yl]amino]-1-[(4-methoxy-6-piperidin-4-yl-3-pyridinyl)methyl]-3-methylpyrazolo[4,5-d]pyrimidin-5-yl]carbamic acid

C25H36N8O4 — CID 166681689

About [7-[[(3S)-1-hydroxyhexan-3-yl]amino]-1-[(4-methoxy-6-piperidin-4-yl-3-pyridinyl)methyl]-3-methylpyrazolo[4,5-d]pyrimidin-5-yl]carbamic acid

[7-[[(3S)-1-hydroxyhexan-3-yl]amino]-1-[(4-methoxy-6-piperidin-4-yl-3-pyridinyl)methyl]-3-methylpyrazolo[4,5-d]pyrimidin-5-yl]carbamic acid (PubChem CID 166681689) has the molecular formula C25H36N8O4 and a molecular weight of 512.62 g/mol. Its IUPAC name is [7-[[(3S)-1-hydroxyhexan-3-yl]amino]-1-[(4-methoxy-6-piperidin-4-yl-3-pyridinyl)methyl]-3-methylpyrazolo[4,5-d]pyrimidin-5-yl]carbamic acid.

Molecular Properties

• Compound Name: [7-[[(3S)-1-hydroxyhexan-3-yl]amino]-1-[(4-methoxy-6-piperidin-4-yl-3-pyridinyl)methyl]-3-methylpyrazolo[4,5-d]pyrimidin-5-yl]carbamic acid
• PubChem CID: 166681689
• Molecular Formula: C25H36N8O4
• Molecular Weight: 512.62 g/mol
• Exact Mass: 512.29
• IUPAC Name: [7-[[(3S)-1-hydroxyhexan-3-yl]amino]-1-[(4-methoxy-6-piperidin-4-yl-3-pyridinyl)methyl]-3-methylpyrazolo[4,5-d]pyrimidin-5-yl]carbamic acid
• SMILES: CCC[C@@H](CCO)Nc1nc(NC(=O)O)nc2c(C)nn(Cc3cnc(C4CCNCC4)cc3OC)c12
• InChI: InChI=1S/C25H36N8O4/c1-4-5-18(8-11-34)28-23-22-21(29-24(30-23)31-25(35)36)15(2)32-33(22)14-17-13-27-19(12-20(17)37-3)16-6-9-26-10-7-16/h12-13,16,18,26,34H,4-11,14H2,1-3H3,(H,35,36)(H2,28,29,30,31)/t18-/m0/s1
• InChIKey: IDJAPJFOXMBBJJ-SFHVURJKSA-N
• XLogP: 3.11
• TPSA: 159.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.62
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [7-[[(3S)-1-hydroxyhexan-3-yl]amino]-1-[(4-methoxy-6-piperidin-4-yl-3-pyridinyl)methyl]-3-methylpyrazolo[4,5-d]pyrimidin-5-yl]carbamic acid?

The IUPAC name of [7-[[(3S)-1-hydroxyhexan-3-yl]amino]-1-[(4-methoxy-6-piperidin-4-yl-3-pyridinyl)methyl]-3-methylpyrazolo[4,5-d]pyrimidin-5-yl]carbamic acid (CID 166681689) is [7-[[(3S)-1-hydroxyhexan-3-yl]amino]-1-[(4-methoxy-6-piperidin-4-yl-3-pyridinyl)methyl]-3-methylpyrazolo[4,5-d]pyrimidin-5-yl]carbamic acid.

What is the SMILES notation for [7-[[(3S)-1-hydroxyhexan-3-yl]amino]-1-[(4-methoxy-6-piperidin-4-yl-3-pyridinyl)methyl]-3-methylpyrazolo[4,5-d]pyrimidin-5-yl]carbamic acid?

The canonical SMILES for [7-[[(3S)-1-hydroxyhexan-3-yl]amino]-1-[(4-methoxy-6-piperidin-4-yl-3-pyridinyl)methyl]-3-methylpyrazolo[4,5-d]pyrimidin-5-yl]carbamic acid is CCC[C@@H](CCO)Nc1nc(NC(=O)O)nc2c(C)nn(Cc3cnc(C4CCNCC4)cc3OC)c12.

What is the InChIKey of [7-[[(3S)-1-hydroxyhexan-3-yl]amino]-1-[(4-methoxy-6-piperidin-4-yl-3-pyridinyl)methyl]-3-methylpyrazolo[4,5-d]pyrimidin-5-yl]carbamic acid?

The InChIKey is IDJAPJFOXMBBJJ-SFHVURJKSA-N. The full InChI is InChI=1S/C25H36N8O4/c1-4-5-18(8-11-34)28-23-22-21(29-24(30-23)31-25(35)36)15(2)32-33(22)14-17-13-27-19(12-20(17)37-3)16-6-9-26-10-7-16/h12-13,16,18,26,34H,4-11,14H2,1-3H3,(H,35,36)(H2,28,29,30,31)/t18-/m0/s1.

What are the key properties of [7-[[(3S)-1-hydroxyhexan-3-yl]amino]-1-[(4-methoxy-6-piperidin-4-yl-3-pyridinyl)methyl]-3-methylpyrazolo[4,5-d]pyrimidin-5-yl]carbamic acid?

[7-[[(3S)-1-hydroxyhexan-3-yl]amino]-1-[(4-methoxy-6-piperidin-4-yl-3-pyridinyl)methyl]-3-methylpyrazolo[4,5-d]pyrimidin-5-yl]carbamic acid has a molecular weight of 512.62 g/mol, XLogP of 3.11, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[[(3S)-1-hydroxyhexan-3-yl]amino]-1-[(4-methoxy-6-piperidin-4-yl-3-pyridinyl)methyl]-3-methylpyrazolo[4,5-d]pyrimidin-5-yl]carbamic acid is sourced from PubChem (CID 166681689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).