(1R,9S)-4-(6-aminopyrimidin-4-yl)-11-(6-oxo-1H-pyridazine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C20H19N7O3 — CID 175640480

About (1R,9S)-4-(6-aminopyrimidin-4-yl)-11-(6-oxo-1H-pyridazine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-4-(6-aminopyrimidin-4-yl)-11-(6-oxo-1H-pyridazine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 175640480) has the molecular formula C20H19N7O3 and a molecular weight of 405.42 g/mol. Its IUPAC name is (1R,9S)-4-(6-aminopyrimidin-4-yl)-11-(6-oxo-1H-pyridazine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1R,9S)-4-(6-aminopyrimidin-4-yl)-11-(6-oxo-1H-pyridazine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 175640480
• Molecular Formula: C20H19N7O3
• Molecular Weight: 405.42 g/mol
• Exact Mass: 405.15
• IUPAC Name: (1R,9S)-4-(6-aminopyrimidin-4-yl)-11-(6-oxo-1H-pyridazine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: Nc1cc(-c2cc3n(c(=O)c2)C[C@H]2C[C@@H]3CN(C(=O)c3ccc(=O)[nH]n3)C2)ncn1
• InChI: InChI=1S/C20H19N7O3/c21-17-6-15(22-10-23-17)12-4-16-13-3-11(8-27(16)19(29)5-12)7-26(9-13)20(30)14-1-2-18(28)25-24-14/h1-2,4-6,10-11,13H,3,7-9H2,(H,25,28)(H2,21,22,23)/t11-,13+/m0/s1
• InChIKey: FPZBYPIMSBHLEB-WCQYABFASA-N
• XLogP: 0.23
• TPSA: 139.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.42
LogP ≤ 5	0.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-4-(6-aminopyrimidin-4-yl)-11-(6-oxo-1H-pyridazine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1R,9S)-4-(6-aminopyrimidin-4-yl)-11-(6-oxo-1H-pyridazine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 175640480) is (1R,9S)-4-(6-aminopyrimidin-4-yl)-11-(6-oxo-1H-pyridazine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1R,9S)-4-(6-aminopyrimidin-4-yl)-11-(6-oxo-1H-pyridazine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1R,9S)-4-(6-aminopyrimidin-4-yl)-11-(6-oxo-1H-pyridazine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is Nc1cc(-c2cc3n(c(=O)c2)C[C@H]2C[C@@H]3CN(C(=O)c3ccc(=O)[nH]n3)C2)ncn1.

What is the InChIKey of (1R,9S)-4-(6-aminopyrimidin-4-yl)-11-(6-oxo-1H-pyridazine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is FPZBYPIMSBHLEB-WCQYABFASA-N. The full InChI is InChI=1S/C20H19N7O3/c21-17-6-15(22-10-23-17)12-4-16-13-3-11(8-27(16)19(29)5-12)7-26(9-13)20(30)14-1-2-18(28)25-24-14/h1-2,4-6,10-11,13H,3,7-9H2,(H,25,28)(H2,21,22,23)/t11-,13+/m0/s1.

What are the key properties of (1R,9S)-4-(6-aminopyrimidin-4-yl)-11-(6-oxo-1H-pyridazine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1R,9S)-4-(6-aminopyrimidin-4-yl)-11-(6-oxo-1H-pyridazine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 405.42 g/mol, XLogP of 0.23, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S)-4-(6-aminopyrimidin-4-yl)-11-(6-oxo-1H-pyridazine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 175640480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).