2-methyl-5-[[5-methyl-4-[(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)amino]pyrimidin-2-yl]amino]-N-propan-2-ylbenzenesulfonamide

C25H30N6O3S — CID 25060627

IUPAC2-methyl-5-[[5-methyl-4-[(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)amino]pyrimidin-2-yl]amino]-N-propan-2-ylbenzenesulfonamide
SMILESCc1ccc(Nc2ncc(C)c(Nc3ccc4c(c3)CCC(=O)N4C)n2)cc1S(=O)(=O)NC(C)C
InChIInChI=1S/C25H30N6O3S/c1-15(2)30-35(33,34)22-13-20(8-6-16(22)3)28-25-26-14-17(4)24(29-25)27-19-9-10-21-18(12-19)7-11-23(32)31(21)5/h6,8-10,12-15,30H,7,11H2,1-5H3,(H2,26,27,28,29)
InChIKeyVGHZOARPAWBJIA-UHFFFAOYSA-N
MW494.62 g/mol
LogP4.18
Rot. Bonds7

About 2-methyl-5-[[5-methyl-4-[(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)amino]pyrimidin-2-yl]amino]-N-propan-2-ylbenzenesulfonamide

2-methyl-5-[[5-methyl-4-[(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)amino]pyrimidin-2-yl]amino]-N-propan-2-ylbenzenesulfonamide (PubChem CID 25060627) has the molecular formula C25H30N6O3S and a molecular weight of 494.62 g/mol. Its IUPAC name is 2-methyl-5-[[5-methyl-4-[(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)amino]pyrimidin-2-yl]amino]-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name2-methyl-5-[[5-methyl-4-[(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)amino]pyrimidin-2-yl]amino]-N-propan-2-ylbenzenesulfonamide
PubChem CID25060627
Molecular FormulaC25H30N6O3S
Molecular Weight494.62 g/mol
Exact Mass494.21
IUPAC Name2-methyl-5-[[5-methyl-4-[(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)amino]pyrimidin-2-yl]amino]-N-propan-2-ylbenzenesulfonamide
SMILESCc1ccc(Nc2ncc(C)c(Nc3ccc4c(c3)CCC(=O)N4C)n2)cc1S(=O)(=O)NC(C)C
InChIInChI=1S/C25H30N6O3S/c1-15(2)30-35(33,34)22-13-20(8-6-16(22)3)28-25-26-14-17(4)24(29-25)27-19-9-10-21-18(12-19)7-11-23(32)31(21)5/h6,8-10,12-15,30H,7,11H2,1-5H3,(H2,26,27,28,29)
InChIKeyVGHZOARPAWBJIA-UHFFFAOYSA-N
XLogP4.18
TPSA116.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[5-methyl-4-[(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)amino]pyrimidin-2-yl]amino]-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 2-methyl-5-[[5-methyl-4-[(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)amino]pyrimidin-2-yl]amino]-N-propan-2-ylbenzenesulfonamide (CID 25060627) is 2-methyl-5-[[5-methyl-4-[(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)amino]pyrimidin-2-yl]amino]-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 2-methyl-5-[[5-methyl-4-[(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)amino]pyrimidin-2-yl]amino]-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 2-methyl-5-[[5-methyl-4-[(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)amino]pyrimidin-2-yl]amino]-N-propan-2-ylbenzenesulfonamide is Cc1ccc(Nc2ncc(C)c(Nc3ccc4c(c3)CCC(=O)N4C)n2)cc1S(=O)(=O)NC(C)C.
What is the InChIKey of 2-methyl-5-[[5-methyl-4-[(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)amino]pyrimidin-2-yl]amino]-N-propan-2-ylbenzenesulfonamide?
The InChIKey is VGHZOARPAWBJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O3S/c1-15(2)30-35(33,34)22-13-20(8-6-16(22)3)28-25-26-14-17(4)24(29-25)27-19-9-10-21-18(12-19)7-11-23(32)31(21)5/h6,8-10,12-15,30H,7,11H2,1-5H3,(H2,26,27,28,29).
What are the key properties of 2-methyl-5-[[5-methyl-4-[(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)amino]pyrimidin-2-yl]amino]-N-propan-2-ylbenzenesulfonamide?
2-methyl-5-[[5-methyl-4-[(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)amino]pyrimidin-2-yl]amino]-N-propan-2-ylbenzenesulfonamide has a molecular weight of 494.62 g/mol, XLogP of 4.18, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[5-methyl-4-[(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)amino]pyrimidin-2-yl]amino]-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 25060627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).