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

C26H25ClN6O — CID 166661383

IUPAC6-[(5-chloro-4-isoquinolin-4-ylpyrimidin-2-yl)amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one
SMILESCC(C)N1c2cc(Nc3ncc(Cl)c(-c4cncc5ccccc45)n3)ccc2N(C)C(=O)C1C
InChIInChI=1S/C26H25ClN6O/c1-15(2)33-16(3)25(34)32(4)22-10-9-18(11-23(22)33)30-26-29-14-21(27)24(31-26)20-13-28-12-17-7-5-6-8-19(17)20/h5-16H,1-4H3,(H,29,30,31)
InChIKeyXSORNHYQCJBFAK-UHFFFAOYSA-N
MW472.98 g/mol
LogP5.67
Rot. Bonds4

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

6-[(5-chloro-4-isoquinolin-4-ylpyrimidin-2-yl)amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one (PubChem CID 166661383) has the molecular formula C26H25ClN6O and a molecular weight of 472.98 g/mol. Its IUPAC name is 6-[(5-chloro-4-isoquinolin-4-ylpyrimidin-2-yl)amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one.

Molecular Properties

Compound Name6-[(5-chloro-4-isoquinolin-4-ylpyrimidin-2-yl)amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one
PubChem CID166661383
Molecular FormulaC26H25ClN6O
Molecular Weight472.98 g/mol
Exact Mass472.18
IUPAC Name6-[(5-chloro-4-isoquinolin-4-ylpyrimidin-2-yl)amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one
SMILESCC(C)N1c2cc(Nc3ncc(Cl)c(-c4cncc5ccccc45)n3)ccc2N(C)C(=O)C1C
InChIInChI=1S/C26H25ClN6O/c1-15(2)33-16(3)25(34)32(4)22-10-9-18(11-23(22)33)30-26-29-14-21(27)24(31-26)20-13-28-12-17-7-5-6-8-19(17)20/h5-16H,1-4H3,(H,29,30,31)
InChIKeyXSORNHYQCJBFAK-UHFFFAOYSA-N
XLogP5.67
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.98
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(5-chloro-4-isoquinolin-4-ylpyrimidin-2-yl)amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one?
The IUPAC name of 6-[(5-chloro-4-isoquinolin-4-ylpyrimidin-2-yl)amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one (CID 166661383) is 6-[(5-chloro-4-isoquinolin-4-ylpyrimidin-2-yl)amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one.
What is the SMILES notation for 6-[(5-chloro-4-isoquinolin-4-ylpyrimidin-2-yl)amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one?
The canonical SMILES for 6-[(5-chloro-4-isoquinolin-4-ylpyrimidin-2-yl)amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one is CC(C)N1c2cc(Nc3ncc(Cl)c(-c4cncc5ccccc45)n3)ccc2N(C)C(=O)C1C.
What is the InChIKey of 6-[(5-chloro-4-isoquinolin-4-ylpyrimidin-2-yl)amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one?
The InChIKey is XSORNHYQCJBFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN6O/c1-15(2)33-16(3)25(34)32(4)22-10-9-18(11-23(22)33)30-26-29-14-21(27)24(31-26)20-13-28-12-17-7-5-6-8-19(17)20/h5-16H,1-4H3,(H,29,30,31).
What are the key properties of 6-[(5-chloro-4-isoquinolin-4-ylpyrimidin-2-yl)amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one?
6-[(5-chloro-4-isoquinolin-4-ylpyrimidin-2-yl)amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one has a molecular weight of 472.98 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-chloro-4-isoquinolin-4-ylpyrimidin-2-yl)amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one is sourced from PubChem (CID 166661383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).