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

C22H25N7O — CID 175644243

IUPAC(1R,9S)-4-(6-aminopyrimidin-4-yl)-11-(2-ethyl-6-methylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCCc1nc(C)cc(N2C[C@@H]3C[C@H](C2)c2cc(-c4cc(N)ncn4)cc(=O)n2C3)n1
InChIInChI=1S/C22H25N7O/c1-3-20-26-13(2)4-21(27-20)28-9-14-5-16(11-28)18-6-15(7-22(30)29(18)10-14)17-8-19(23)25-12-24-17/h4,6-8,12,14,16H,3,5,9-11H2,1-2H3,(H2,23,24,25)/t14-,16+/m0/s1
InChIKeyPLSQQBKQZXUYCE-GOEBONIOSA-N
MW403.49 g/mol
LogP2.17
Rot. Bonds3

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

(1R,9S)-4-(6-aminopyrimidin-4-yl)-11-(2-ethyl-6-methylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 175644243) has the molecular formula C22H25N7O and a molecular weight of 403.49 g/mol. Its IUPAC name is (1R,9S)-4-(6-aminopyrimidin-4-yl)-11-(2-ethyl-6-methylpyrimidin-4-yl)-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-ethyl-6-methylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID175644243
Molecular FormulaC22H25N7O
Molecular Weight403.49 g/mol
Exact Mass403.21
IUPAC Name(1R,9S)-4-(6-aminopyrimidin-4-yl)-11-(2-ethyl-6-methylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCCc1nc(C)cc(N2C[C@@H]3C[C@H](C2)c2cc(-c4cc(N)ncn4)cc(=O)n2C3)n1
InChIInChI=1S/C22H25N7O/c1-3-20-26-13(2)4-21(27-20)28-9-14-5-16(11-28)18-6-15(7-22(30)29(18)10-14)17-8-19(23)25-12-24-17/h4,6-8,12,14,16H,3,5,9-11H2,1-2H3,(H2,23,24,25)/t14-,16+/m0/s1
InChIKeyPLSQQBKQZXUYCE-GOEBONIOSA-N
XLogP2.17
TPSA102.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (1R,9S)-4-(6-aminopyrimidin-4-yl)-11-(2-ethyl-6-methylpyrimidin-4-yl)-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-ethyl-6-methylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 175644243) is (1R,9S)-4-(6-aminopyrimidin-4-yl)-11-(2-ethyl-6-methylpyrimidin-4-yl)-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-ethyl-6-methylpyrimidin-4-yl)-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-ethyl-6-methylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CCc1nc(C)cc(N2C[C@@H]3C[C@H](C2)c2cc(-c4cc(N)ncn4)cc(=O)n2C3)n1.
What is the InChIKey of (1R,9S)-4-(6-aminopyrimidin-4-yl)-11-(2-ethyl-6-methylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is PLSQQBKQZXUYCE-GOEBONIOSA-N. The full InChI is InChI=1S/C22H25N7O/c1-3-20-26-13(2)4-21(27-20)28-9-14-5-16(11-28)18-6-15(7-22(30)29(18)10-14)17-8-19(23)25-12-24-17/h4,6-8,12,14,16H,3,5,9-11H2,1-2H3,(H2,23,24,25)/t14-,16+/m0/s1.
What are the key properties of (1R,9S)-4-(6-aminopyrimidin-4-yl)-11-(2-ethyl-6-methylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-4-(6-aminopyrimidin-4-yl)-11-(2-ethyl-6-methylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 403.49 g/mol, XLogP of 2.17, 3 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-ethyl-6-methylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 175644243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).