N-[2-chloro-5-[4-(oxan-4-ylamino)pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide

C23H19ClF2N6O3S — CID 66558383

IUPACN-[2-chloro-5-[4-(oxan-4-ylamino)pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESO=S(=O)(Nc1cc(-c2ccc3ncnc(NC4CCOCC4)c3n2)cnc1Cl)c1ccc(F)cc1F
InChIInChI=1S/C23H19ClF2N6O3S/c24-22-19(32-36(33,34)20-4-1-14(25)10-16(20)26)9-13(11-27-22)17-2-3-18-21(31-17)23(29-12-28-18)30-15-5-7-35-8-6-15/h1-4,9-12,15,32H,5-8H2,(H,28,29,30)
InChIKeyFGVFKGACELNWGS-UHFFFAOYSA-N
MW532.96 g/mol
LogP4.41
Rot. Bonds6

About N-[2-chloro-5-[4-(oxan-4-ylamino)pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide

N-[2-chloro-5-[4-(oxan-4-ylamino)pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide (PubChem CID 66558383) has the molecular formula C23H19ClF2N6O3S and a molecular weight of 532.96 g/mol. Its IUPAC name is N-[2-chloro-5-[4-(oxan-4-ylamino)pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-5-[4-(oxan-4-ylamino)pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide
PubChem CID66558383
Molecular FormulaC23H19ClF2N6O3S
Molecular Weight532.96 g/mol
Exact Mass532.09
IUPAC NameN-[2-chloro-5-[4-(oxan-4-ylamino)pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESO=S(=O)(Nc1cc(-c2ccc3ncnc(NC4CCOCC4)c3n2)cnc1Cl)c1ccc(F)cc1F
InChIInChI=1S/C23H19ClF2N6O3S/c24-22-19(32-36(33,34)20-4-1-14(25)10-16(20)26)9-13(11-27-22)17-2-3-18-21(31-17)23(29-12-28-18)30-15-5-7-35-8-6-15/h1-4,9-12,15,32H,5-8H2,(H,28,29,30)
InChIKeyFGVFKGACELNWGS-UHFFFAOYSA-N
XLogP4.41
TPSA118.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.96
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[4-(oxan-4-ylamino)pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-[2-chloro-5-[4-(oxan-4-ylamino)pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide (CID 66558383) is N-[2-chloro-5-[4-(oxan-4-ylamino)pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[2-chloro-5-[4-(oxan-4-ylamino)pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[2-chloro-5-[4-(oxan-4-ylamino)pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide is O=S(=O)(Nc1cc(-c2ccc3ncnc(NC4CCOCC4)c3n2)cnc1Cl)c1ccc(F)cc1F.
What is the InChIKey of N-[2-chloro-5-[4-(oxan-4-ylamino)pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The InChIKey is FGVFKGACELNWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF2N6O3S/c24-22-19(32-36(33,34)20-4-1-14(25)10-16(20)26)9-13(11-27-22)17-2-3-18-21(31-17)23(29-12-28-18)30-15-5-7-35-8-6-15/h1-4,9-12,15,32H,5-8H2,(H,28,29,30).
What are the key properties of N-[2-chloro-5-[4-(oxan-4-ylamino)pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
N-[2-chloro-5-[4-(oxan-4-ylamino)pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 532.96 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[4-(oxan-4-ylamino)pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 66558383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).