(1R,9S)-4-(6-aminopyrimidin-4-yl)-11-[(3-methoxy-4-methylphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C24H27N5O2 — CID 176502124

About (1R,9S)-4-(6-aminopyrimidin-4-yl)-11-[(3-methoxy-4-methylphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-4-(6-aminopyrimidin-4-yl)-11-[(3-methoxy-4-methylphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 176502124) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is (1R,9S)-4-(6-aminopyrimidin-4-yl)-11-[(3-methoxy-4-methylphenyl)methyl]-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-[(3-methoxy-4-methylphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 176502124
• Molecular Formula: C24H27N5O2
• Molecular Weight: 417.51 g/mol
• Exact Mass: 417.22
• IUPAC Name: (1R,9S)-4-(6-aminopyrimidin-4-yl)-11-[(3-methoxy-4-methylphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: COc1cc(CN2C[C@@H]3C[C@H](C2)c2cc(-c4cc(N)ncn4)cc(=O)n2C3)ccc1C
• InChI: InChI=1S/C24H27N5O2/c1-15-3-4-16(6-22(15)31-2)10-28-11-17-5-19(13-28)21-7-18(8-24(30)29(21)12-17)20-9-23(25)27-14-26-20/h3-4,6-9,14,17,19H,5,10-13H2,1-2H3,(H2,25,26,27)/t17-,19+/m0/s1
• InChIKey: FGUOHRBEDUUSSE-PKOBYXMFSA-N
• XLogP: 2.82
• TPSA: 86.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.51
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-4-(6-aminopyrimidin-4-yl)-11-[(3-methoxy-4-methylphenyl)methyl]-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-[(3-methoxy-4-methylphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 176502124) is (1R,9S)-4-(6-aminopyrimidin-4-yl)-11-[(3-methoxy-4-methylphenyl)methyl]-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-[(3-methoxy-4-methylphenyl)methyl]-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-[(3-methoxy-4-methylphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is COc1cc(CN2C[C@@H]3C[C@H](C2)c2cc(-c4cc(N)ncn4)cc(=O)n2C3)ccc1C.

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

The InChIKey is FGUOHRBEDUUSSE-PKOBYXMFSA-N. The full InChI is InChI=1S/C24H27N5O2/c1-15-3-4-16(6-22(15)31-2)10-28-11-17-5-19(13-28)21-7-18(8-24(30)29(21)12-17)20-9-23(25)27-14-26-20/h3-4,6-9,14,17,19H,5,10-13H2,1-2H3,(H2,25,26,27)/t17-,19+/m0/s1.

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

(1R,9S)-4-(6-aminopyrimidin-4-yl)-11-[(3-methoxy-4-methylphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 417.51 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S)-4-(6-aminopyrimidin-4-yl)-11-[(3-methoxy-4-methylphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 176502124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).