2,5-dichloro-N-[2-fluoro-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(hydroxymethyl)benzenesulfonamide

C21H16Cl2FN5O3S — CID 164934770

IUPAC2,5-dichloro-N-[2-fluoro-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(hydroxymethyl)benzenesulfonamide
SMILESCNc1ncc2cc(-c3cccc(NS(=O)(=O)c4cc(Cl)cc(CO)c4Cl)c3F)cnc2n1
InChIInChI=1S/C21H16Cl2FN5O3S/c1-25-21-27-9-12-5-11(8-26-20(12)28-21)15-3-2-4-16(19(15)24)29-33(31,32)17-7-14(22)6-13(10-30)18(17)23/h2-9,29-30H,10H2,1H3,(H,25,26,27,28)
InChIKeyRRNHOYVEGXYVNJ-UHFFFAOYSA-N
MW508.36 g/mol
LogP4.47
Rot. Bonds6

About 2,5-dichloro-N-[2-fluoro-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(hydroxymethyl)benzenesulfonamide

2,5-dichloro-N-[2-fluoro-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(hydroxymethyl)benzenesulfonamide (PubChem CID 164934770) has the molecular formula C21H16Cl2FN5O3S and a molecular weight of 508.36 g/mol. Its IUPAC name is 2,5-dichloro-N-[2-fluoro-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(hydroxymethyl)benzenesulfonamide.

Molecular Properties

Compound Name2,5-dichloro-N-[2-fluoro-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(hydroxymethyl)benzenesulfonamide
PubChem CID164934770
Molecular FormulaC21H16Cl2FN5O3S
Molecular Weight508.36 g/mol
Exact Mass507.03
IUPAC Name2,5-dichloro-N-[2-fluoro-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(hydroxymethyl)benzenesulfonamide
SMILESCNc1ncc2cc(-c3cccc(NS(=O)(=O)c4cc(Cl)cc(CO)c4Cl)c3F)cnc2n1
InChIInChI=1S/C21H16Cl2FN5O3S/c1-25-21-27-9-12-5-11(8-26-20(12)28-21)15-3-2-4-16(19(15)24)29-33(31,32)17-7-14(22)6-13(10-30)18(17)23/h2-9,29-30H,10H2,1H3,(H,25,26,27,28)
InChIKeyRRNHOYVEGXYVNJ-UHFFFAOYSA-N
XLogP4.47
TPSA117.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.36
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-chloro-N-[2-fluoro-3-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide
CID 163369135
N-[3-[2,7-bis(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-2-fluorophenyl]-2-chloro-5-methoxybenzenesulfonamide
CID 163369516
N-(3-bromo-2,4-difluorophenyl)-2,5-dichloro-3-(hydroxymethyl)benzenesulfonamide
CID 176863719
5-chloro-N-[3-[2-(cyclobutylamino)-7-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-2-fluorophenyl]-2-methoxypyridine-3-sulfonamide
CID 164934675
N-[3-[2,7-bis(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide
CID 164934668
N-[3-[2,7-bis(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-2-fluorophenyl]-5-cyano-2-methoxypyridine-3-sulfonamide
CID 164934642
N-[4-[2-(2-aminopyrimidin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-2,5-dichloro-3-(hydroxymethyl)benzenesulfonamide
CID 168678333
N-[3-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2-chloro-3-(hydroxymethyl)-5-methylbenzenesulfonamide
CID 170394806
5-chloro-N-[2,4-difluoro-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide
CID 163369387
5-chloro-N-[2,4-difluoro-3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide
CID 156832891
N-[2-fluoro-4-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]formamide
CID 155262791
N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,4-difluoro-5-(hydroxymethyl)benzenesulfonamide
CID 172620845

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[2-fluoro-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(hydroxymethyl)benzenesulfonamide?
The IUPAC name of 2,5-dichloro-N-[2-fluoro-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(hydroxymethyl)benzenesulfonamide (CID 164934770) is 2,5-dichloro-N-[2-fluoro-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(hydroxymethyl)benzenesulfonamide.
What is the SMILES notation for 2,5-dichloro-N-[2-fluoro-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(hydroxymethyl)benzenesulfonamide?
The canonical SMILES for 2,5-dichloro-N-[2-fluoro-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(hydroxymethyl)benzenesulfonamide is CNc1ncc2cc(-c3cccc(NS(=O)(=O)c4cc(Cl)cc(CO)c4Cl)c3F)cnc2n1.
What is the InChIKey of 2,5-dichloro-N-[2-fluoro-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(hydroxymethyl)benzenesulfonamide?
The InChIKey is RRNHOYVEGXYVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2FN5O3S/c1-25-21-27-9-12-5-11(8-26-20(12)28-21)15-3-2-4-16(19(15)24)29-33(31,32)17-7-14(22)6-13(10-30)18(17)23/h2-9,29-30H,10H2,1H3,(H,25,26,27,28).
What are the key properties of 2,5-dichloro-N-[2-fluoro-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(hydroxymethyl)benzenesulfonamide?
2,5-dichloro-N-[2-fluoro-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(hydroxymethyl)benzenesulfonamide has a molecular weight of 508.36 g/mol, XLogP of 4.47, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[2-fluoro-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(hydroxymethyl)benzenesulfonamide is sourced from PubChem (CID 164934770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).