(12R)-12-[(4-chlorophenyl)methyl]-9-methyl-6-[2-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]-2,3,9,11,13-pentazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-10-one

C23H19ClN10O — CID 144858153

IUPAC(12R)-12-[(4-chlorophenyl)methyl]-9-methyl-6-[2-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]-2,3,9,11,13-pentazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-10-one
SMILESCN1C(=O)N[C@H](Cc2ccc(Cl)cc2)c2nnc3cc(-c4ccnc(Nc5ccn[nH]5)n4)cc1n23
InChIInChI=1S/C23H19ClN10O/c1-33-20-12-14(16-6-8-25-22(27-16)29-18-7-9-26-30-18)11-19-31-32-21(34(19)20)17(28-23(33)35)10-13-2-4-15(24)5-3-13/h2-9,11-12,17H,10H2,1H3,(H,28,35)(H2,25,26,27,29,30)/t17-/m1/s1
InChIKeyOHSSGKMBZZMMDR-QGZVFWFLSA-N
MW486.93 g/mol
LogP3.75
Rot. Bonds5

About (12R)-12-[(4-chlorophenyl)methyl]-9-methyl-6-[2-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]-2,3,9,11,13-pentazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-10-one

(12R)-12-[(4-chlorophenyl)methyl]-9-methyl-6-[2-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]-2,3,9,11,13-pentazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-10-one (PubChem CID 144858153) has the molecular formula C23H19ClN10O and a molecular weight of 486.93 g/mol. Its IUPAC name is (12R)-12-[(4-chlorophenyl)methyl]-9-methyl-6-[2-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]-2,3,9,11,13-pentazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-10-one.

Molecular Properties

Compound Name(12R)-12-[(4-chlorophenyl)methyl]-9-methyl-6-[2-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]-2,3,9,11,13-pentazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-10-one
PubChem CID144858153
Molecular FormulaC23H19ClN10O
Molecular Weight486.93 g/mol
Exact Mass486.14
IUPAC Name(12R)-12-[(4-chlorophenyl)methyl]-9-methyl-6-[2-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]-2,3,9,11,13-pentazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-10-one
SMILESCN1C(=O)N[C@H](Cc2ccc(Cl)cc2)c2nnc3cc(-c4ccnc(Nc5ccn[nH]5)n4)cc1n23
InChIInChI=1S/C23H19ClN10O/c1-33-20-12-14(16-6-8-25-22(27-16)29-18-7-9-26-30-18)11-19-31-32-21(34(19)20)17(28-23(33)35)10-13-2-4-15(24)5-3-13/h2-9,11-12,17H,10H2,1H3,(H,28,35)(H2,25,26,27,29,30)/t17-/m1/s1
InChIKeyOHSSGKMBZZMMDR-QGZVFWFLSA-N
XLogP3.75
TPSA129.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.93
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (12R)-12-[(4-chlorophenyl)methyl]-9-methyl-6-[2-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]-2,3,9,11,13-pentazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-10-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (12R)-12-[(4-chlorophenyl)methyl]-9-methyl-6-[2-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]-2,3,9,11,13-pentazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-10-one?
The IUPAC name of (12R)-12-[(4-chlorophenyl)methyl]-9-methyl-6-[2-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]-2,3,9,11,13-pentazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-10-one (CID 144858153) is (12R)-12-[(4-chlorophenyl)methyl]-9-methyl-6-[2-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]-2,3,9,11,13-pentazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-10-one.
What is the SMILES notation for (12R)-12-[(4-chlorophenyl)methyl]-9-methyl-6-[2-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]-2,3,9,11,13-pentazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-10-one?
The canonical SMILES for (12R)-12-[(4-chlorophenyl)methyl]-9-methyl-6-[2-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]-2,3,9,11,13-pentazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-10-one is CN1C(=O)N[C@H](Cc2ccc(Cl)cc2)c2nnc3cc(-c4ccnc(Nc5ccn[nH]5)n4)cc1n23.
What is the InChIKey of (12R)-12-[(4-chlorophenyl)methyl]-9-methyl-6-[2-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]-2,3,9,11,13-pentazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-10-one?
The InChIKey is OHSSGKMBZZMMDR-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H19ClN10O/c1-33-20-12-14(16-6-8-25-22(27-16)29-18-7-9-26-30-18)11-19-31-32-21(34(19)20)17(28-23(33)35)10-13-2-4-15(24)5-3-13/h2-9,11-12,17H,10H2,1H3,(H,28,35)(H2,25,26,27,29,30)/t17-/m1/s1.
What are the key properties of (12R)-12-[(4-chlorophenyl)methyl]-9-methyl-6-[2-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]-2,3,9,11,13-pentazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-10-one?
(12R)-12-[(4-chlorophenyl)methyl]-9-methyl-6-[2-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]-2,3,9,11,13-pentazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-10-one has a molecular weight of 486.93 g/mol, XLogP of 3.75, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-12-[(4-chlorophenyl)methyl]-9-methyl-6-[2-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]-2,3,9,11,13-pentazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-10-one is sourced from PubChem (CID 144858153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).