(3R)-1,3-dimethyl-6-[[4-(3-methyl-1-phenylpyrazol-4-yl)pyrimidin-2-yl]amino]-4-propan-2-yl-3H-quinoxalin-2-one

C27H29N7O — CID 163805975

IUPAC(3R)-1,3-dimethyl-6-[[4-(3-methyl-1-phenylpyrazol-4-yl)pyrimidin-2-yl]amino]-4-propan-2-yl-3H-quinoxalin-2-one
SMILESCc1nn(-c2ccccc2)cc1-c1ccnc(Nc2ccc3c(c2)N(C(C)C)[C@H](C)C(=O)N3C)n1
InChIInChI=1S/C27H29N7O/c1-17(2)34-19(4)26(35)32(5)24-12-11-20(15-25(24)34)29-27-28-14-13-23(30-27)22-16-33(31-18(22)3)21-9-7-6-8-10-21/h6-17,19H,1-5H3,(H,28,29,30)/t19-/m1/s1
InChIKeyNJBUTWBXHWNEGE-LJQANCHMSA-N
MW467.58 g/mol
LogP4.96
Rot. Bonds5

About (3R)-1,3-dimethyl-6-[[4-(3-methyl-1-phenylpyrazol-4-yl)pyrimidin-2-yl]amino]-4-propan-2-yl-3H-quinoxalin-2-one

(3R)-1,3-dimethyl-6-[[4-(3-methyl-1-phenylpyrazol-4-yl)pyrimidin-2-yl]amino]-4-propan-2-yl-3H-quinoxalin-2-one (PubChem CID 163805975) has the molecular formula C27H29N7O and a molecular weight of 467.58 g/mol. Its IUPAC name is (3R)-1,3-dimethyl-6-[[4-(3-methyl-1-phenylpyrazol-4-yl)pyrimidin-2-yl]amino]-4-propan-2-yl-3H-quinoxalin-2-one.

Molecular Properties

Compound Name(3R)-1,3-dimethyl-6-[[4-(3-methyl-1-phenylpyrazol-4-yl)pyrimidin-2-yl]amino]-4-propan-2-yl-3H-quinoxalin-2-one
PubChem CID163805975
Molecular FormulaC27H29N7O
Molecular Weight467.58 g/mol
Exact Mass467.24
IUPAC Name(3R)-1,3-dimethyl-6-[[4-(3-methyl-1-phenylpyrazol-4-yl)pyrimidin-2-yl]amino]-4-propan-2-yl-3H-quinoxalin-2-one
SMILESCc1nn(-c2ccccc2)cc1-c1ccnc(Nc2ccc3c(c2)N(C(C)C)[C@H](C)C(=O)N3C)n1
InChIInChI=1S/C27H29N7O/c1-17(2)34-19(4)26(35)32(5)24-12-11-20(15-25(24)34)29-27-28-14-13-23(30-27)22-16-33(31-18(22)3)21-9-7-6-8-10-21/h6-17,19H,1-5H3,(H,28,29,30)/t19-/m1/s1
InChIKeyNJBUTWBXHWNEGE-LJQANCHMSA-N
XLogP4.96
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.58
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R)-1,3-dimethyl-6-[[4-(3-methyl-1-phenylpyrazol-4-yl)pyrimidin-2-yl]amino]-4-propan-2-yl-3H-quinoxalin-2-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 (3R)-1,3-dimethyl-6-[[4-(3-methyl-1-phenylpyrazol-4-yl)pyrimidin-2-yl]amino]-4-propan-2-yl-3H-quinoxalin-2-one?
The IUPAC name of (3R)-1,3-dimethyl-6-[[4-(3-methyl-1-phenylpyrazol-4-yl)pyrimidin-2-yl]amino]-4-propan-2-yl-3H-quinoxalin-2-one (CID 163805975) is (3R)-1,3-dimethyl-6-[[4-(3-methyl-1-phenylpyrazol-4-yl)pyrimidin-2-yl]amino]-4-propan-2-yl-3H-quinoxalin-2-one.
What is the SMILES notation for (3R)-1,3-dimethyl-6-[[4-(3-methyl-1-phenylpyrazol-4-yl)pyrimidin-2-yl]amino]-4-propan-2-yl-3H-quinoxalin-2-one?
The canonical SMILES for (3R)-1,3-dimethyl-6-[[4-(3-methyl-1-phenylpyrazol-4-yl)pyrimidin-2-yl]amino]-4-propan-2-yl-3H-quinoxalin-2-one is Cc1nn(-c2ccccc2)cc1-c1ccnc(Nc2ccc3c(c2)N(C(C)C)[C@H](C)C(=O)N3C)n1.
What is the InChIKey of (3R)-1,3-dimethyl-6-[[4-(3-methyl-1-phenylpyrazol-4-yl)pyrimidin-2-yl]amino]-4-propan-2-yl-3H-quinoxalin-2-one?
The InChIKey is NJBUTWBXHWNEGE-LJQANCHMSA-N. The full InChI is InChI=1S/C27H29N7O/c1-17(2)34-19(4)26(35)32(5)24-12-11-20(15-25(24)34)29-27-28-14-13-23(30-27)22-16-33(31-18(22)3)21-9-7-6-8-10-21/h6-17,19H,1-5H3,(H,28,29,30)/t19-/m1/s1.
What are the key properties of (3R)-1,3-dimethyl-6-[[4-(3-methyl-1-phenylpyrazol-4-yl)pyrimidin-2-yl]amino]-4-propan-2-yl-3H-quinoxalin-2-one?
(3R)-1,3-dimethyl-6-[[4-(3-methyl-1-phenylpyrazol-4-yl)pyrimidin-2-yl]amino]-4-propan-2-yl-3H-quinoxalin-2-one has a molecular weight of 467.58 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1,3-dimethyl-6-[[4-(3-methyl-1-phenylpyrazol-4-yl)pyrimidin-2-yl]amino]-4-propan-2-yl-3H-quinoxalin-2-one is sourced from PubChem (CID 163805975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).