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

C26H26N6O — CID 155289199

IUPAC(3R)-6-[(4-isoquinolin-4-ylpyrimidin-2-yl)amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one
SMILESCC(C)N1c2cc(Nc3nccc(-c4cncc5ccccc45)n3)ccc2N(C)C(=O)[C@H]1C
InChIInChI=1S/C26H26N6O/c1-16(2)32-17(3)25(33)31(4)23-10-9-19(13-24(23)32)29-26-28-12-11-22(30-26)21-15-27-14-18-7-5-6-8-20(18)21/h5-17H,1-4H3,(H,28,29,30)/t17-/m1/s1
InChIKeySBOSVLRBKPEZMQ-QGZVFWFLSA-N
MW438.54 g/mol
LogP5.02
Rot. Bonds4

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

(3R)-6-[(4-isoquinolin-4-ylpyrimidin-2-yl)amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one (PubChem CID 155289199) has the molecular formula C26H26N6O and a molecular weight of 438.54 g/mol. Its IUPAC name is (3R)-6-[(4-isoquinolin-4-ylpyrimidin-2-yl)amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one.

Molecular Properties

Compound Name(3R)-6-[(4-isoquinolin-4-ylpyrimidin-2-yl)amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one
PubChem CID155289199
Molecular FormulaC26H26N6O
Molecular Weight438.54 g/mol
Exact Mass438.22
IUPAC Name(3R)-6-[(4-isoquinolin-4-ylpyrimidin-2-yl)amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one
SMILESCC(C)N1c2cc(Nc3nccc(-c4cncc5ccccc45)n3)ccc2N(C)C(=O)[C@H]1C
InChIInChI=1S/C26H26N6O/c1-16(2)32-17(3)25(33)31(4)23-10-9-19(13-24(23)32)29-26-28-12-11-22(30-26)21-15-27-14-18-7-5-6-8-20(18)21/h5-17H,1-4H3,(H,28,29,30)/t17-/m1/s1
InChIKeySBOSVLRBKPEZMQ-QGZVFWFLSA-N
XLogP5.02
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.54
LogP ≤ 55.02
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-ylpyrimidin-2-yl)amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one?
The IUPAC name of (3R)-6-[(4-isoquinolin-4-ylpyrimidin-2-yl)amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one (CID 155289199) is (3R)-6-[(4-isoquinolin-4-ylpyrimidin-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-ylpyrimidin-2-yl)amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one?
The canonical SMILES for (3R)-6-[(4-isoquinolin-4-ylpyrimidin-2-yl)amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one is CC(C)N1c2cc(Nc3nccc(-c4cncc5ccccc45)n3)ccc2N(C)C(=O)[C@H]1C.
What is the InChIKey of (3R)-6-[(4-isoquinolin-4-ylpyrimidin-2-yl)amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one?
The InChIKey is SBOSVLRBKPEZMQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H26N6O/c1-16(2)32-17(3)25(33)31(4)23-10-9-19(13-24(23)32)29-26-28-12-11-22(30-26)21-15-27-14-18-7-5-6-8-20(18)21/h5-17H,1-4H3,(H,28,29,30)/t17-/m1/s1.
What are the key properties of (3R)-6-[(4-isoquinolin-4-ylpyrimidin-2-yl)amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one?
(3R)-6-[(4-isoquinolin-4-ylpyrimidin-2-yl)amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one has a molecular weight of 438.54 g/mol, XLogP of 5.02, 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-ylpyrimidin-2-yl)amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one is sourced from PubChem (CID 155289199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).