N-[3-[methyl-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]heptyl]-1-phenylmethanesulfonamide

C25H33N5O3S — CID 163713963

IUPACN-[3-[methyl-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]heptyl]-1-phenylmethanesulfonamide
SMILESCCCCC(CCNS(=O)(=O)Cc1ccccc1)N(C)c1nc(-c2ccncc2)cc(=O)n1C
InChIInChI=1S/C25H33N5O3S/c1-4-5-11-22(14-17-27-34(32,33)19-20-9-7-6-8-10-20)29(2)25-28-23(18-24(31)30(25)3)21-12-15-26-16-13-21/h6-10,12-13,15-16,18,22,27H,4-5,11,14,17,19H2,1-3H3
InChIKeyKLRYGJLSMRJEDK-UHFFFAOYSA-N
MW483.64 g/mol
LogP3.35
Rot. Bonds12

About N-[3-[methyl-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]heptyl]-1-phenylmethanesulfonamide

N-[3-[methyl-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]heptyl]-1-phenylmethanesulfonamide (PubChem CID 163713963) has the molecular formula C25H33N5O3S and a molecular weight of 483.64 g/mol. Its IUPAC name is N-[3-[methyl-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]heptyl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-[methyl-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]heptyl]-1-phenylmethanesulfonamide
PubChem CID163713963
Molecular FormulaC25H33N5O3S
Molecular Weight483.64 g/mol
Exact Mass483.23
IUPAC NameN-[3-[methyl-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]heptyl]-1-phenylmethanesulfonamide
SMILESCCCCC(CCNS(=O)(=O)Cc1ccccc1)N(C)c1nc(-c2ccncc2)cc(=O)n1C
InChIInChI=1S/C25H33N5O3S/c1-4-5-11-22(14-17-27-34(32,33)19-20-9-7-6-8-10-20)29(2)25-28-23(18-24(31)30(25)3)21-12-15-26-16-13-21/h6-10,12-13,15-16,18,22,27H,4-5,11,14,17,19H2,1-3H3
InChIKeyKLRYGJLSMRJEDK-UHFFFAOYSA-N
XLogP3.35
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.64
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[methyl-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]heptyl]-1-phenylmethanesulfonamide?
The IUPAC name of N-[3-[methyl-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]heptyl]-1-phenylmethanesulfonamide (CID 163713963) is N-[3-[methyl-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]heptyl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[3-[methyl-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]heptyl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[3-[methyl-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]heptyl]-1-phenylmethanesulfonamide is CCCCC(CCNS(=O)(=O)Cc1ccccc1)N(C)c1nc(-c2ccncc2)cc(=O)n1C.
What is the InChIKey of N-[3-[methyl-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]heptyl]-1-phenylmethanesulfonamide?
The InChIKey is KLRYGJLSMRJEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O3S/c1-4-5-11-22(14-17-27-34(32,33)19-20-9-7-6-8-10-20)29(2)25-28-23(18-24(31)30(25)3)21-12-15-26-16-13-21/h6-10,12-13,15-16,18,22,27H,4-5,11,14,17,19H2,1-3H3.
What are the key properties of N-[3-[methyl-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]heptyl]-1-phenylmethanesulfonamide?
N-[3-[methyl-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]heptyl]-1-phenylmethanesulfonamide has a molecular weight of 483.64 g/mol, XLogP of 3.35, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[methyl-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]heptyl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 163713963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).