N-[2,4-difluoro-3-[4-(oxetan-3-ylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide

C20H21F2N5O4S — CID 58316935

IUPACN-[2,4-difluoro-3-[4-(oxetan-3-ylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(NCC4COC4)c23)c1F
InChIInChI=1S/C20H21F2N5O4S/c1-2-5-32(29,30)27-14-4-3-13(21)16(17(14)22)18(28)12-7-24-20-15(12)19(25-10-26-20)23-6-11-8-31-9-11/h3-4,7,10-11,27H,2,5-6,8-9H2,1H3,(H2,23,24,25,26)
InChIKeyRQVTZOAVZJHMMS-UHFFFAOYSA-N
MW465.48 g/mol
LogP2.68
Rot. Bonds9

About N-[2,4-difluoro-3-[4-(oxetan-3-ylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide

N-[2,4-difluoro-3-[4-(oxetan-3-ylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide (PubChem CID 58316935) has the molecular formula C20H21F2N5O4S and a molecular weight of 465.48 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[4-(oxetan-3-ylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[4-(oxetan-3-ylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide
PubChem CID58316935
Molecular FormulaC20H21F2N5O4S
Molecular Weight465.48 g/mol
Exact Mass465.13
IUPAC NameN-[2,4-difluoro-3-[4-(oxetan-3-ylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(NCC4COC4)c23)c1F
InChIInChI=1S/C20H21F2N5O4S/c1-2-5-32(29,30)27-14-4-3-13(21)16(17(14)22)18(28)12-7-24-20-15(12)19(25-10-26-20)23-6-11-8-31-9-11/h3-4,7,10-11,27H,2,5-6,8-9H2,1H3,(H2,23,24,25,26)
InChIKeyRQVTZOAVZJHMMS-UHFFFAOYSA-N
XLogP2.68
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.48
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2,4-difluoro-3-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide
CID 58316782
N-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide
CID 58316761
N-[2,4-difluoro-3-[4-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide
CID 58316847
N-[2,4-difluoro-3-[4-(2-methylpropyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide
CID 53238212
N-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-3,3-difluorocyclopentane-1-sulfonamide
CID 58316867
[2,6-difluoro-3-(propylsulfanylamino)phenyl]-[4-(oxetan-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 126731433
N-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2-fluoro-4-methylphenyl]-2,5-difluorobenzenesulfonamide
CID 58316957
N'-[3-[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-N-hydrazinylideneethanimidamide
CID 126731820
N-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide
CID 175094570
[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[2,6-difluoro-3-[(3-fluoro-2-methylphenyl)sulfanylamino]phenyl]methanone
CID 123166321
N-[2,4-difluoro-3-[4-(2-methylpropylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide
CID 58316730
N-[2,4-difluoro-3-[4-(2-methylpropylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-4-methylbenzenesulfonamide
CID 126731518

Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[4-(oxetan-3-ylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[4-(oxetan-3-ylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide (CID 58316935) is N-[2,4-difluoro-3-[4-(oxetan-3-ylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[4-(oxetan-3-ylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[4-(oxetan-3-ylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(NCC4COC4)c23)c1F.
What is the InChIKey of N-[2,4-difluoro-3-[4-(oxetan-3-ylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide?
The InChIKey is RQVTZOAVZJHMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N5O4S/c1-2-5-32(29,30)27-14-4-3-13(21)16(17(14)22)18(28)12-7-24-20-15(12)19(25-10-26-20)23-6-11-8-31-9-11/h3-4,7,10-11,27H,2,5-6,8-9H2,1H3,(H2,23,24,25,26).
What are the key properties of N-[2,4-difluoro-3-[4-(oxetan-3-ylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide?
N-[2,4-difluoro-3-[4-(oxetan-3-ylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide has a molecular weight of 465.48 g/mol, XLogP of 2.68, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[4-(oxetan-3-ylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 58316935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).