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

C20H19N7O2 — CID 172656929

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

(1R,9S)-4-(6-aminopyrimidin-4-yl)-11-(pyridazine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 172656929) has the molecular formula C20H19N7O2 and a molecular weight of 389.42 g/mol. Its IUPAC name is (1R,9S)-4-(6-aminopyrimidin-4-yl)-11-(pyridazine-4-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-(pyridazine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 172656929
• Molecular Formula: C20H19N7O2
• Molecular Weight: 389.42 g/mol
• Exact Mass: 389.16
• IUPAC Name: (1R,9S)-4-(6-aminopyrimidin-4-yl)-11-(pyridazine-4-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)c3ccnnc3)C2)ncn1
• InChI: InChI=1S/C20H19N7O2/c21-18-6-16(22-11-23-18)14-4-17-15-3-12(9-27(17)19(28)5-14)8-26(10-15)20(29)13-1-2-24-25-7-13/h1-2,4-7,11-12,15H,3,8-10H2,(H2,21,22,23)/t12-,15+/m0/s1
• InChIKey: RMNGERKSKHZSIU-SWLSCSKDSA-N
• XLogP: 0.94
• TPSA: 119.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.42
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-4-(6-aminopyrimidin-4-yl)-11-(pyridazine-4-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-(pyridazine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 172656929) is (1R,9S)-4-(6-aminopyrimidin-4-yl)-11-(pyridazine-4-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-(pyridazine-4-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-(pyridazine-4-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)c3ccnnc3)C2)ncn1.

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

The InChIKey is RMNGERKSKHZSIU-SWLSCSKDSA-N. The full InChI is InChI=1S/C20H19N7O2/c21-18-6-16(22-11-23-18)14-4-17-15-3-12(9-27(17)19(28)5-14)8-26(10-15)20(29)13-1-2-24-25-7-13/h1-2,4-7,11-12,15H,3,8-10H2,(H2,21,22,23)/t12-,15+/m0/s1.

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

(1R,9S)-4-(6-aminopyrimidin-4-yl)-11-(pyridazine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 389.42 g/mol, XLogP of 0.94, 2 rotatable bonds, 1 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-(pyridazine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 172656929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).