N-[2,4-difluoro-3-[8-methyl-7-oxo-2-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide

C22H20F2N6O3S — CID 70696131

IUPACN-[2,4-difluoro-3-[8-methyl-7-oxo-2-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(-c2cc3cnc(Nc4cccnc4)nc3n(C)c2=O)c1F
InChIInChI=1S/C22H20F2N6O3S/c1-3-9-34(32,33)29-17-7-6-16(23)18(19(17)24)15-10-13-11-26-22(27-14-5-4-8-25-12-14)28-20(13)30(2)21(15)31/h4-8,10-12,29H,3,9H2,1-2H3,(H,26,27,28)
InChIKeyDZCOPPRDWYYOQH-UHFFFAOYSA-N
MW486.50 g/mol
LogP3.56
Rot. Bonds7

About N-[2,4-difluoro-3-[8-methyl-7-oxo-2-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide

N-[2,4-difluoro-3-[8-methyl-7-oxo-2-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide (PubChem CID 70696131) has the molecular formula C22H20F2N6O3S and a molecular weight of 486.50 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[8-methyl-7-oxo-2-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[8-methyl-7-oxo-2-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide
PubChem CID70696131
Molecular FormulaC22H20F2N6O3S
Molecular Weight486.50 g/mol
Exact Mass486.13
IUPAC NameN-[2,4-difluoro-3-[8-methyl-7-oxo-2-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(-c2cc3cnc(Nc4cccnc4)nc3n(C)c2=O)c1F
InChIInChI=1S/C22H20F2N6O3S/c1-3-9-34(32,33)29-17-7-6-16(23)18(19(17)24)15-10-13-11-26-22(27-14-5-4-8-25-12-14)28-20(13)30(2)21(15)31/h4-8,10-12,29H,3,9H2,1-2H3,(H,26,27,28)
InChIKeyDZCOPPRDWYYOQH-UHFFFAOYSA-N
XLogP3.56
TPSA118.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.50
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[8-methyl-7-oxo-2-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[8-methyl-7-oxo-2-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide (CID 70696131) is N-[2,4-difluoro-3-[8-methyl-7-oxo-2-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[8-methyl-7-oxo-2-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[8-methyl-7-oxo-2-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(-c2cc3cnc(Nc4cccnc4)nc3n(C)c2=O)c1F.
What is the InChIKey of N-[2,4-difluoro-3-[8-methyl-7-oxo-2-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide?
The InChIKey is DZCOPPRDWYYOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N6O3S/c1-3-9-34(32,33)29-17-7-6-16(23)18(19(17)24)15-10-13-11-26-22(27-14-5-4-8-25-12-14)28-20(13)30(2)21(15)31/h4-8,10-12,29H,3,9H2,1-2H3,(H,26,27,28).
What are the key properties of N-[2,4-difluoro-3-[8-methyl-7-oxo-2-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide?
N-[2,4-difluoro-3-[8-methyl-7-oxo-2-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide has a molecular weight of 486.50 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[8-methyl-7-oxo-2-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 70696131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).