(3R)-6-[(4-isoquinolin-4-yl-5-methylpyrimidin-2-yl)amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one

C27H28N6O — CID 162677447

IUPAC(3R)-6-[(4-isoquinolin-4-yl-5-methylpyrimidin-2-yl)amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one
SMILESCc1cnc(Nc2ccc3c(c2)N(C(C)C)[C@H](C)C(=O)N3C)nc1-c1cncc2ccccc12
InChIInChI=1S/C27H28N6O/c1-16(2)33-18(4)26(34)32(5)23-11-10-20(12-24(23)33)30-27-29-13-17(3)25(31-27)22-15-28-14-19-8-6-7-9-21(19)22/h6-16,18H,1-5H3,(H,29,30,31)/t18-/m1/s1
InChIKeyYMNUDRQQJNPPKD-GOSISDBHSA-N
MW452.56 g/mol
LogP5.32
Rot. Bonds4

About (3R)-6-[(4-isoquinolin-4-yl-5-methylpyrimidin-2-yl)amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one

(3R)-6-[(4-isoquinolin-4-yl-5-methylpyrimidin-2-yl)amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one (PubChem CID 162677447) has the molecular formula C27H28N6O and a molecular weight of 452.56 g/mol. Its IUPAC name is (3R)-6-[(4-isoquinolin-4-yl-5-methylpyrimidin-2-yl)amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one.

Molecular Properties

Compound Name(3R)-6-[(4-isoquinolin-4-yl-5-methylpyrimidin-2-yl)amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one
PubChem CID162677447
Molecular FormulaC27H28N6O
Molecular Weight452.56 g/mol
Exact Mass452.23
IUPAC Name(3R)-6-[(4-isoquinolin-4-yl-5-methylpyrimidin-2-yl)amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one
SMILESCc1cnc(Nc2ccc3c(c2)N(C(C)C)[C@H](C)C(=O)N3C)nc1-c1cncc2ccccc12
InChIInChI=1S/C27H28N6O/c1-16(2)33-18(4)26(34)32(5)23-11-10-20(12-24(23)33)30-27-29-13-17(3)25(31-27)22-15-28-14-19-8-6-7-9-21(19)22/h6-16,18H,1-5H3,(H,29,30,31)/t18-/m1/s1
InChIKeyYMNUDRQQJNPPKD-GOSISDBHSA-N
XLogP5.32
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-6-[(4-isoquinolin-4-yl-5-methylpyrimidin-2-yl)amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one?
The IUPAC name of (3R)-6-[(4-isoquinolin-4-yl-5-methylpyrimidin-2-yl)amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one (CID 162677447) is (3R)-6-[(4-isoquinolin-4-yl-5-methylpyrimidin-2-yl)amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one.
What is the SMILES notation for (3R)-6-[(4-isoquinolin-4-yl-5-methylpyrimidin-2-yl)amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one?
The canonical SMILES for (3R)-6-[(4-isoquinolin-4-yl-5-methylpyrimidin-2-yl)amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one is Cc1cnc(Nc2ccc3c(c2)N(C(C)C)[C@H](C)C(=O)N3C)nc1-c1cncc2ccccc12.
What is the InChIKey of (3R)-6-[(4-isoquinolin-4-yl-5-methylpyrimidin-2-yl)amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one?
The InChIKey is YMNUDRQQJNPPKD-GOSISDBHSA-N. The full InChI is InChI=1S/C27H28N6O/c1-16(2)33-18(4)26(34)32(5)23-11-10-20(12-24(23)33)30-27-29-13-17(3)25(31-27)22-15-28-14-19-8-6-7-9-21(19)22/h6-16,18H,1-5H3,(H,29,30,31)/t18-/m1/s1.
What are the key properties of (3R)-6-[(4-isoquinolin-4-yl-5-methylpyrimidin-2-yl)amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one?
(3R)-6-[(4-isoquinolin-4-yl-5-methylpyrimidin-2-yl)amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one has a molecular weight of 452.56 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-[(4-isoquinolin-4-yl-5-methylpyrimidin-2-yl)amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one is sourced from PubChem (CID 162677447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).