6-[(6-isocyanopyrimidin-4-yl)amino]-4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one

C21H24N12O2 — CID 166596453

About 6-[(6-isocyanopyrimidin-4-yl)amino]-4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one

6-[(6-isocyanopyrimidin-4-yl)amino]-4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one (PubChem CID 166596453) has the molecular formula C21H24N12O2 and a molecular weight of 476.51 g/mol. Its IUPAC name is 6-[(6-isocyanopyrimidin-4-yl)amino]-4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one.

Molecular Properties

• Compound Name: 6-[(6-isocyanopyrimidin-4-yl)amino]-4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
• PubChem CID: 166596453
• Molecular Formula: C21H24N12O2
• Molecular Weight: 476.51 g/mol
• Exact Mass: 476.21
• IUPAC Name: 6-[(6-isocyanopyrimidin-4-yl)amino]-4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
• SMILES: [C-]#[N+]c1cc(NC2CC(Nc3cccc(-c4nnn(C)n4)c3OC)C3C(=O)N(C)NC3N2)ncn1
• InChI: InChI=1S/C21H24N12O2/c1-22-14-9-15(24-10-23-14)26-16-8-13(17-20(27-16)29-32(2)21(17)34)25-12-7-5-6-11(18(12)35-4)19-28-31-33(3)30-19/h5-7,9-10,13,16-17,20,25,27,29H,8H2,2-4H3,(H,23,24,26)
• InChIKey: BJCDWVYCUYABPF-UHFFFAOYSA-N
• XLogP: 0.36
• TPSA: 151.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.51
LogP ≤ 5	0.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(6-isocyanopyrimidin-4-yl)amino]-4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?

The IUPAC name of 6-[(6-isocyanopyrimidin-4-yl)amino]-4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one (CID 166596453) is 6-[(6-isocyanopyrimidin-4-yl)amino]-4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one.

What is the SMILES notation for 6-[(6-isocyanopyrimidin-4-yl)amino]-4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?

The canonical SMILES for 6-[(6-isocyanopyrimidin-4-yl)amino]-4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one is [C-]#[N+]c1cc(NC2CC(Nc3cccc(-c4nnn(C)n4)c3OC)C3C(=O)N(C)NC3N2)ncn1.

What is the InChIKey of 6-[(6-isocyanopyrimidin-4-yl)amino]-4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?

The InChIKey is BJCDWVYCUYABPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N12O2/c1-22-14-9-15(24-10-23-14)26-16-8-13(17-20(27-16)29-32(2)21(17)34)25-12-7-5-6-11(18(12)35-4)19-28-31-33(3)30-19/h5-7,9-10,13,16-17,20,25,27,29H,8H2,2-4H3,(H,23,24,26).

What are the key properties of 6-[(6-isocyanopyrimidin-4-yl)amino]-4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?

6-[(6-isocyanopyrimidin-4-yl)amino]-4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one has a molecular weight of 476.51 g/mol, XLogP of 0.36, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(6-isocyanopyrimidin-4-yl)amino]-4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 166596453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).