N-[4-[6-chloro-5-[(2-fluoro-4-methylphenyl)sulfonylmethyl]-4-methyl-3-pyridinyl]-2-pyridinyl]-2-methylpyrimidin-4-amine

C24H21ClFN5O2S — CID 158181316

IUPACN-[4-[6-chloro-5-[(2-fluoro-4-methylphenyl)sulfonylmethyl]-4-methyl-3-pyridinyl]-2-pyridinyl]-2-methylpyrimidin-4-amine
SMILESCc1ccc(S(=O)(=O)Cc2c(Cl)ncc(-c3ccnc(Nc4ccnc(C)n4)c3)c2C)c(F)c1
InChIInChI=1S/C24H21ClFN5O2S/c1-14-4-5-21(20(26)10-14)34(32,33)13-19-15(2)18(12-29-24(19)25)17-6-8-28-23(11-17)31-22-7-9-27-16(3)30-22/h4-12H,13H2,1-3H3,(H,27,28,30,31)
InChIKeyRVYNCEZDPCGARN-UHFFFAOYSA-N
MW497.98 g/mol
LogP5.37
Rot. Bonds6

About N-[4-[6-chloro-5-[(2-fluoro-4-methylphenyl)sulfonylmethyl]-4-methyl-3-pyridinyl]-2-pyridinyl]-2-methylpyrimidin-4-amine

N-[4-[6-chloro-5-[(2-fluoro-4-methylphenyl)sulfonylmethyl]-4-methyl-3-pyridinyl]-2-pyridinyl]-2-methylpyrimidin-4-amine (PubChem CID 158181316) has the molecular formula C24H21ClFN5O2S and a molecular weight of 497.98 g/mol. Its IUPAC name is N-[4-[6-chloro-5-[(2-fluoro-4-methylphenyl)sulfonylmethyl]-4-methyl-3-pyridinyl]-2-pyridinyl]-2-methylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[4-[6-chloro-5-[(2-fluoro-4-methylphenyl)sulfonylmethyl]-4-methyl-3-pyridinyl]-2-pyridinyl]-2-methylpyrimidin-4-amine
PubChem CID158181316
Molecular FormulaC24H21ClFN5O2S
Molecular Weight497.98 g/mol
Exact Mass497.11
IUPAC NameN-[4-[6-chloro-5-[(2-fluoro-4-methylphenyl)sulfonylmethyl]-4-methyl-3-pyridinyl]-2-pyridinyl]-2-methylpyrimidin-4-amine
SMILESCc1ccc(S(=O)(=O)Cc2c(Cl)ncc(-c3ccnc(Nc4ccnc(C)n4)c3)c2C)c(F)c1
InChIInChI=1S/C24H21ClFN5O2S/c1-14-4-5-21(20(26)10-14)34(32,33)13-19-15(2)18(12-29-24(19)25)17-6-8-28-23(11-17)31-22-7-9-27-16(3)30-22/h4-12H,13H2,1-3H3,(H,27,28,30,31)
InChIKeyRVYNCEZDPCGARN-UHFFFAOYSA-N
XLogP5.37
TPSA97.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.98
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-Chloro-6-[(phenylsulfonyl)methyl]-2-(3-pyridinyl)pyrimidine
CID 1471755
5-[2-Amino-5-(4-methylsulfonylphenyl)-3-pyridyl]pyrimidin-2-amine
CID 53311397
N-(5-(3-(4-Amino-6-methyl-1,3,5-triazin-2-YL)pyridin-2-ylamino)-2-chloropyridin-3-YL)-4-fluorobenzenesulfonamide
CID 59548448
N-benzyl-6-[(phenylsulfonyl)methyl]-2-(2-pyridinyl)-4-pyrimidinamine
CID 1471776
4-Chloro-6-[(phenylsulfonyl)methyl]-2-(4-pyridinyl)pyrimidine
CID 1475402
N-Benzyl-6-((phenylsulfonyl)methyl)-2-(4-pyridinyl)-4-pyrimidinamine
CID 2769215
2-(4-methylsulfonylphenyl)-N-(pyridin-4-ylmethyl)-6-(trifluoromethyl)pyrimidin-4-amine
CID 44456715
5-chloro-6-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]-2-pyridin-2-ylpyrimidin-4-amine
CID 44591369
(3R)-3-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 73670825
5-(2-Fluoro-4-{2-[(1-methylethyl)sulfonyl]pyridin-3-yl}phenyl)pyrimidin-2-amine
CID 90312419
5-[4-(2-Butan-2-ylsulfonyl-3-pyridinyl)-2-fluorophenyl]pyrimidin-2-amine
CID 90313358
5-(2-Fluoro-4-(2-{[1-(methylsulfonyl)piperidin-4-yl]sulfonyl}pyridin-3-yl)phenyl]pyrimidin-2-amine
CID 90329822

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-chloro-5-[(2-fluoro-4-methylphenyl)sulfonylmethyl]-4-methyl-3-pyridinyl]-2-pyridinyl]-2-methylpyrimidin-4-amine?
The IUPAC name of N-[4-[6-chloro-5-[(2-fluoro-4-methylphenyl)sulfonylmethyl]-4-methyl-3-pyridinyl]-2-pyridinyl]-2-methylpyrimidin-4-amine (CID 158181316) is N-[4-[6-chloro-5-[(2-fluoro-4-methylphenyl)sulfonylmethyl]-4-methyl-3-pyridinyl]-2-pyridinyl]-2-methylpyrimidin-4-amine.
What is the SMILES notation for N-[4-[6-chloro-5-[(2-fluoro-4-methylphenyl)sulfonylmethyl]-4-methyl-3-pyridinyl]-2-pyridinyl]-2-methylpyrimidin-4-amine?
The canonical SMILES for N-[4-[6-chloro-5-[(2-fluoro-4-methylphenyl)sulfonylmethyl]-4-methyl-3-pyridinyl]-2-pyridinyl]-2-methylpyrimidin-4-amine is Cc1ccc(S(=O)(=O)Cc2c(Cl)ncc(-c3ccnc(Nc4ccnc(C)n4)c3)c2C)c(F)c1.
What is the InChIKey of N-[4-[6-chloro-5-[(2-fluoro-4-methylphenyl)sulfonylmethyl]-4-methyl-3-pyridinyl]-2-pyridinyl]-2-methylpyrimidin-4-amine?
The InChIKey is RVYNCEZDPCGARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN5O2S/c1-14-4-5-21(20(26)10-14)34(32,33)13-19-15(2)18(12-29-24(19)25)17-6-8-28-23(11-17)31-22-7-9-27-16(3)30-22/h4-12H,13H2,1-3H3,(H,27,28,30,31).
What are the key properties of N-[4-[6-chloro-5-[(2-fluoro-4-methylphenyl)sulfonylmethyl]-4-methyl-3-pyridinyl]-2-pyridinyl]-2-methylpyrimidin-4-amine?
N-[4-[6-chloro-5-[(2-fluoro-4-methylphenyl)sulfonylmethyl]-4-methyl-3-pyridinyl]-2-pyridinyl]-2-methylpyrimidin-4-amine has a molecular weight of 497.98 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-chloro-5-[(2-fluoro-4-methylphenyl)sulfonylmethyl]-4-methyl-3-pyridinyl]-2-pyridinyl]-2-methylpyrimidin-4-amine is sourced from PubChem (CID 158181316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).