N-[2,4-difluoro-3-[8-methyl-2-[(1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide

C21H21F2N7O3S — CID 70691959

IUPACN-[2,4-difluoro-3-[8-methyl-2-[(1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(-c2cc3cnc(Nc4cnn(C)c4)nc3n(C)c2=O)c1F
InChIInChI=1S/C21H21F2N7O3S/c1-4-7-34(32,33)28-16-6-5-15(22)17(18(16)23)14-8-12-9-24-21(26-13-10-25-29(2)11-13)27-19(12)30(3)20(14)31/h5-6,8-11,28H,4,7H2,1-3H3,(H,24,26,27)
InChIKeyUTJYRNWRYPCMJC-UHFFFAOYSA-N
MW489.51 g/mol
LogP2.90
Rot. Bonds7

About N-[2,4-difluoro-3-[8-methyl-2-[(1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide

N-[2,4-difluoro-3-[8-methyl-2-[(1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide (PubChem CID 70691959) has the molecular formula C21H21F2N7O3S and a molecular weight of 489.51 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[8-methyl-2-[(1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[8-methyl-2-[(1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide
PubChem CID70691959
Molecular FormulaC21H21F2N7O3S
Molecular Weight489.51 g/mol
Exact Mass489.14
IUPAC NameN-[2,4-difluoro-3-[8-methyl-2-[(1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(-c2cc3cnc(Nc4cnn(C)c4)nc3n(C)c2=O)c1F
InChIInChI=1S/C21H21F2N7O3S/c1-4-7-34(32,33)28-16-6-5-15(22)17(18(16)23)14-8-12-9-24-21(26-13-10-25-29(2)11-13)27-19(12)30(3)20(14)31/h5-6,8-11,28H,4,7H2,1-3H3,(H,24,26,27)
InChIKeyUTJYRNWRYPCMJC-UHFFFAOYSA-N
XLogP2.90
TPSA123.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.51
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[4-[2-[[4-(dimethylamino)cyclohexyl]amino]-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]-3,5-difluorophenyl]-1-(4-fluorophenyl)methanesulfonamide
CID 153634896
N-(2,4-Difluoro-3-{2-[(3-Hydroxypropyl)amino]-8-Methyl-7-Oxo-7,8-Dihydropyrido[2,3-D]pyrimidin-6-Yl}phenyl)propane-1-Sulfonamide
CID 56955962
Imidazo[1,2-b]pyridazine derivative 7
CID 46182706
N-[3-(2-anilino-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-2,4-difluorophenyl]propane-1-sulfonamide
CID 70683521
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
2,6-difluoro-3-(propylsulfonamido)-N-(1H-pyrazolo[3,4-b]pyridin-5-yl)benzamide
CID 44199425
N-[3-(dimethylamino)-1H-pyrazolo[5,4-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide
CID 44223205
2,6-difluoro-3-(propylsulfonylamino)-N-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]benzamide
CID 50994972
2,6-difluoro-N-[2-(methylamino)pyrazolo[1,5-a]pyrimidin-6-yl]-3-(propylsulfonylamino)benzamide
CID 50994975
2,6-difluoro-N-(2-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-(propylsulfonylamino)benzamide
CID 50994976
2,6-difluoro-N-[2-(propan-2-ylamino)pyrazolo[1,5-a]pyrimidin-6-yl]-3-(propylsulfonylamino)benzamide
CID 50994977
2,6-difluoro-3-(propylsulfonylamino)-N-(2-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-6-yl)benzamide
CID 50995160

Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[8-methyl-2-[(1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[8-methyl-2-[(1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide (CID 70691959) is N-[2,4-difluoro-3-[8-methyl-2-[(1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[8-methyl-2-[(1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[8-methyl-2-[(1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(-c2cc3cnc(Nc4cnn(C)c4)nc3n(C)c2=O)c1F.
What is the InChIKey of N-[2,4-difluoro-3-[8-methyl-2-[(1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide?
The InChIKey is UTJYRNWRYPCMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N7O3S/c1-4-7-34(32,33)28-16-6-5-15(22)17(18(16)23)14-8-12-9-24-21(26-13-10-25-29(2)11-13)27-19(12)30(3)20(14)31/h5-6,8-11,28H,4,7H2,1-3H3,(H,24,26,27).
What are the key properties of N-[2,4-difluoro-3-[8-methyl-2-[(1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide?
N-[2,4-difluoro-3-[8-methyl-2-[(1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide has a molecular weight of 489.51 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[8-methyl-2-[(1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 70691959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).