(3S)-3-[(5-hydroxy-1-methylpyrazolo[5,4-d]pyrimidin-5-ium-4-yl)amino]-5-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]pentan-2-one

C31H42N9O3+ — CID 174153051

About (3S)-3-[(5-hydroxy-1-methylpyrazolo[5,4-d]pyrimidin-5-ium-4-yl)amino]-5-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]pentan-2-one

(3S)-3-[(5-hydroxy-1-methylpyrazolo[5,4-d]pyrimidin-5-ium-4-yl)amino]-5-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]pentan-2-one (PubChem CID 174153051) has the molecular formula C31H42N9O3+ and a molecular weight of 588.74 g/mol. Its IUPAC name is (3S)-3-[(5-hydroxy-1-methylpyrazolo[5,4-d]pyrimidin-5-ium-4-yl)amino]-5-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]pentan-2-one.

Molecular Properties

• Compound Name: (3S)-3-[(5-hydroxy-1-methylpyrazolo[5,4-d]pyrimidin-5-ium-4-yl)amino]-5-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]pentan-2-one
• PubChem CID: 174153051
• Molecular Formula: C31H42N9O3+
• Molecular Weight: 588.74 g/mol
• Exact Mass: 588.34
• IUPAC Name: (3S)-3-[(5-hydroxy-1-methylpyrazolo[5,4-d]pyrimidin-5-ium-4-yl)amino]-5-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]pentan-2-one
• SMILES: CC(=O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CCOc1ccc(C)nc1)Nc1c2cnn(C)c2nc[n+]1O
• InChI: InChI=1S/C31H41N9O3/c1-22-9-12-26(19-33-22)43-18-17-39(15-5-4-8-25-11-10-24-7-6-14-32-29(24)36-25)16-13-28(23(2)41)37-31-27-20-35-38(3)30(27)34-21-40(31)42/h9-12,19-21,28,42H,4-8,13-18H2,1-3H3,(H,32,36)/p+1/t28-/m0/s1
• InChIKey: BYFIWHGPANKMQU-NDEPHWFRSA-O
• XLogP: 3.11
• TPSA: 134.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.74
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(5-hydroxy-1-methylpyrazolo[5,4-d]pyrimidin-5-ium-4-yl)amino]-5-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]pentan-2-one?

The IUPAC name of (3S)-3-[(5-hydroxy-1-methylpyrazolo[5,4-d]pyrimidin-5-ium-4-yl)amino]-5-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]pentan-2-one (CID 174153051) is (3S)-3-[(5-hydroxy-1-methylpyrazolo[5,4-d]pyrimidin-5-ium-4-yl)amino]-5-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]pentan-2-one.

What is the SMILES notation for (3S)-3-[(5-hydroxy-1-methylpyrazolo[5,4-d]pyrimidin-5-ium-4-yl)amino]-5-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]pentan-2-one?

The canonical SMILES for (3S)-3-[(5-hydroxy-1-methylpyrazolo[5,4-d]pyrimidin-5-ium-4-yl)amino]-5-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]pentan-2-one is CC(=O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CCOc1ccc(C)nc1)Nc1c2cnn(C)c2nc[n+]1O.

What is the InChIKey of (3S)-3-[(5-hydroxy-1-methylpyrazolo[5,4-d]pyrimidin-5-ium-4-yl)amino]-5-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]pentan-2-one?

The InChIKey is BYFIWHGPANKMQU-NDEPHWFRSA-O. The full InChI is InChI=1S/C31H41N9O3/c1-22-9-12-26(19-33-22)43-18-17-39(15-5-4-8-25-11-10-24-7-6-14-32-29(24)36-25)16-13-28(23(2)41)37-31-27-20-35-38(3)30(27)34-21-40(31)42/h9-12,19-21,28,42H,4-8,13-18H2,1-3H3,(H,32,36)/p+1/t28-/m0/s1.

What are the key properties of (3S)-3-[(5-hydroxy-1-methylpyrazolo[5,4-d]pyrimidin-5-ium-4-yl)amino]-5-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]pentan-2-one?

(3S)-3-[(5-hydroxy-1-methylpyrazolo[5,4-d]pyrimidin-5-ium-4-yl)amino]-5-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]pentan-2-one has a molecular weight of 588.74 g/mol, XLogP of 3.11, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[(5-hydroxy-1-methylpyrazolo[5,4-d]pyrimidin-5-ium-4-yl)amino]-5-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]pentan-2-one is sourced from PubChem (CID 174153051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).