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

C20H22ClN7O — CID 175644177

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

(1R,9S)-4-(6-aminopyrimidin-4-yl)-11-[2-(4-chloropyrazol-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 175644177) has the molecular formula C20H22ClN7O and a molecular weight of 411.90 g/mol. Its IUPAC name is (1R,9S)-4-(6-aminopyrimidin-4-yl)-11-[2-(4-chloropyrazol-1-yl)ethyl]-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-[2-(4-chloropyrazol-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 175644177
• Molecular Formula: C20H22ClN7O
• Molecular Weight: 411.90 g/mol
• Exact Mass: 411.16
• IUPAC Name: (1R,9S)-4-(6-aminopyrimidin-4-yl)-11-[2-(4-chloropyrazol-1-yl)ethyl]-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(CCn3cc(Cl)cn3)C2)ncn1
• InChI: InChI=1S/C20H22ClN7O/c21-16-7-25-27(11-16)2-1-26-8-13-3-15(10-26)18-4-14(5-20(29)28(18)9-13)17-6-19(22)24-12-23-17/h4-7,11-13,15H,1-3,8-10H2,(H2,22,23,24)/t13-,15+/m0/s1
• InChIKey: HJRYUWVAMQTOCR-DZGCQCFKSA-N
• XLogP: 1.86
• TPSA: 94.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.90
LogP ≤ 5	1.86
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-[2-(4-chloropyrazol-1-yl)ethyl]-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-[2-(4-chloropyrazol-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 175644177) is (1R,9S)-4-(6-aminopyrimidin-4-yl)-11-[2-(4-chloropyrazol-1-yl)ethyl]-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-[2-(4-chloropyrazol-1-yl)ethyl]-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-[2-(4-chloropyrazol-1-yl)ethyl]-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(CCn3cc(Cl)cn3)C2)ncn1.

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

The InChIKey is HJRYUWVAMQTOCR-DZGCQCFKSA-N. The full InChI is InChI=1S/C20H22ClN7O/c21-16-7-25-27(11-16)2-1-26-8-13-3-15(10-26)18-4-14(5-20(29)28(18)9-13)17-6-19(22)24-12-23-17/h4-7,11-13,15H,1-3,8-10H2,(H2,22,23,24)/t13-,15+/m0/s1.

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

(1R,9S)-4-(6-aminopyrimidin-4-yl)-11-[2-(4-chloropyrazol-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 411.90 g/mol, XLogP of 1.86, 4 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-[2-(4-chloropyrazol-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 175644177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).