N-[4-[6-chloro-5-[(2,4-difluorophenyl)sulfonylmethyl]-4-methyl-3-pyridinyl]-2-pyridinyl]-2,6-dimethylpyrimidin-4-amine

C24H20ClF2N5O2S — CID 149407845

IUPACN-[4-[6-chloro-5-[(2,4-difluorophenyl)sulfonylmethyl]-4-methyl-3-pyridinyl]-2-pyridinyl]-2,6-dimethylpyrimidin-4-amine
SMILESCc1cc(Nc2cc(-c3cnc(Cl)c(CS(=O)(=O)c4ccc(F)cc4F)c3C)ccn2)nc(C)n1
InChIInChI=1S/C24H20ClF2N5O2S/c1-13-8-23(31-15(3)30-13)32-22-9-16(6-7-28-22)18-11-29-24(25)19(14(18)2)12-35(33,34)21-5-4-17(26)10-20(21)27/h4-11H,12H2,1-3H3,(H,28,30,31,32)
InChIKeyYQQNSUBXIHXBPK-UHFFFAOYSA-N
MW515.97 g/mol
LogP5.51
Rot. Bonds6

About N-[4-[6-chloro-5-[(2,4-difluorophenyl)sulfonylmethyl]-4-methyl-3-pyridinyl]-2-pyridinyl]-2,6-dimethylpyrimidin-4-amine

N-[4-[6-chloro-5-[(2,4-difluorophenyl)sulfonylmethyl]-4-methyl-3-pyridinyl]-2-pyridinyl]-2,6-dimethylpyrimidin-4-amine (PubChem CID 149407845) has the molecular formula C24H20ClF2N5O2S and a molecular weight of 515.97 g/mol. Its IUPAC name is N-[4-[6-chloro-5-[(2,4-difluorophenyl)sulfonylmethyl]-4-methyl-3-pyridinyl]-2-pyridinyl]-2,6-dimethylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[4-[6-chloro-5-[(2,4-difluorophenyl)sulfonylmethyl]-4-methyl-3-pyridinyl]-2-pyridinyl]-2,6-dimethylpyrimidin-4-amine
PubChem CID149407845
Molecular FormulaC24H20ClF2N5O2S
Molecular Weight515.97 g/mol
Exact Mass515.10
IUPAC NameN-[4-[6-chloro-5-[(2,4-difluorophenyl)sulfonylmethyl]-4-methyl-3-pyridinyl]-2-pyridinyl]-2,6-dimethylpyrimidin-4-amine
SMILESCc1cc(Nc2cc(-c3cnc(Cl)c(CS(=O)(=O)c4ccc(F)cc4F)c3C)ccn2)nc(C)n1
InChIInChI=1S/C24H20ClF2N5O2S/c1-13-8-23(31-15(3)30-13)32-22-9-16(6-7-28-22)18-11-29-24(25)19(14(18)2)12-35(33,34)21-5-4-17(26)10-20(21)27/h4-11H,12H2,1-3H3,(H,28,30,31,32)
InChIKeyYQQNSUBXIHXBPK-UHFFFAOYSA-N
XLogP5.51
TPSA97.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.97
LogP ≤ 55.51
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
2-isopropyl-7-(3-(methylsulfonyl)pyridin-2-yl)-N-(4-(trifluoromethyl)phenyl)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azepin-4-amine
CID 52942485
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-[(1R)-2-[(5-chloro-6-methyl-2-pyridin-2-ylpyrimidin-4-yl)amino]-1-phenylethyl]-2-piperazin-1-ylethanesulfonamide
CID 68347135
5-[6-[2-(Benzenesulfonyl)propan-2-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine
CID 121428457
3-chloro-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]-N-[(1R)-1-(2-fluorophenyl)ethyl]quinolin-4-amine
CID 126531397
5'-chloro-N2'-(1-(ethylsulfonyl)piperidin-4-yl)-N6-(3-fluoro benzyl)-2,4'-bipyridine-2',6-diamine
CID 66936847
5'-chloro-N6-(3-fluorobenzyl)-N2'-(trans-4-(2-(methylsulfonyl)ethylamino)cyclohexyl)-2,4'-bipyridine-2',6-diamine
CID 66936914
US9732088, Example 33
CID 118568270
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

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-chloro-5-[(2,4-difluorophenyl)sulfonylmethyl]-4-methyl-3-pyridinyl]-2-pyridinyl]-2,6-dimethylpyrimidin-4-amine?
The IUPAC name of N-[4-[6-chloro-5-[(2,4-difluorophenyl)sulfonylmethyl]-4-methyl-3-pyridinyl]-2-pyridinyl]-2,6-dimethylpyrimidin-4-amine (CID 149407845) is N-[4-[6-chloro-5-[(2,4-difluorophenyl)sulfonylmethyl]-4-methyl-3-pyridinyl]-2-pyridinyl]-2,6-dimethylpyrimidin-4-amine.
What is the SMILES notation for N-[4-[6-chloro-5-[(2,4-difluorophenyl)sulfonylmethyl]-4-methyl-3-pyridinyl]-2-pyridinyl]-2,6-dimethylpyrimidin-4-amine?
The canonical SMILES for N-[4-[6-chloro-5-[(2,4-difluorophenyl)sulfonylmethyl]-4-methyl-3-pyridinyl]-2-pyridinyl]-2,6-dimethylpyrimidin-4-amine is Cc1cc(Nc2cc(-c3cnc(Cl)c(CS(=O)(=O)c4ccc(F)cc4F)c3C)ccn2)nc(C)n1.
What is the InChIKey of N-[4-[6-chloro-5-[(2,4-difluorophenyl)sulfonylmethyl]-4-methyl-3-pyridinyl]-2-pyridinyl]-2,6-dimethylpyrimidin-4-amine?
The InChIKey is YQQNSUBXIHXBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF2N5O2S/c1-13-8-23(31-15(3)30-13)32-22-9-16(6-7-28-22)18-11-29-24(25)19(14(18)2)12-35(33,34)21-5-4-17(26)10-20(21)27/h4-11H,12H2,1-3H3,(H,28,30,31,32).
What are the key properties of N-[4-[6-chloro-5-[(2,4-difluorophenyl)sulfonylmethyl]-4-methyl-3-pyridinyl]-2-pyridinyl]-2,6-dimethylpyrimidin-4-amine?
N-[4-[6-chloro-5-[(2,4-difluorophenyl)sulfonylmethyl]-4-methyl-3-pyridinyl]-2-pyridinyl]-2,6-dimethylpyrimidin-4-amine has a molecular weight of 515.97 g/mol, XLogP of 5.51, 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-[(2,4-difluorophenyl)sulfonylmethyl]-4-methyl-3-pyridinyl]-2-pyridinyl]-2,6-dimethylpyrimidin-4-amine is sourced from PubChem (CID 149407845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).