N-[2,4-difluoro-3-[4-(2-methylpropylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-4-methylbenzenesulfonamide

C24H23F2N5O3S — CID 126731518

IUPACN-[2,4-difluoro-3-[4-(2-methylpropylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncnc(NCC(C)C)c34)c2F)cc1
InChIInChI=1S/C24H23F2N5O3S/c1-13(2)10-27-23-19-16(11-28-24(19)30-12-29-23)22(32)20-17(25)8-9-18(21(20)26)31-35(33,34)15-6-4-14(3)5-7-15/h4-9,11-13,31H,10H2,1-3H3,(H2,27,28,29,30)
InChIKeyILBCOACKROELKI-UHFFFAOYSA-N
MW499.54 g/mol
LogP4.64
Rot. Bonds8

About N-[2,4-difluoro-3-[4-(2-methylpropylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-4-methylbenzenesulfonamide

N-[2,4-difluoro-3-[4-(2-methylpropylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-4-methylbenzenesulfonamide (PubChem CID 126731518) has the molecular formula C24H23F2N5O3S and a molecular weight of 499.54 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[4-(2-methylpropylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[4-(2-methylpropylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-4-methylbenzenesulfonamide
PubChem CID126731518
Molecular FormulaC24H23F2N5O3S
Molecular Weight499.54 g/mol
Exact Mass499.15
IUPAC NameN-[2,4-difluoro-3-[4-(2-methylpropylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncnc(NCC(C)C)c34)c2F)cc1
InChIInChI=1S/C24H23F2N5O3S/c1-13(2)10-27-23-19-16(11-28-24(19)30-12-29-23)22(32)20-17(25)8-9-18(21(20)26)31-35(33,34)15-6-4-14(3)5-7-15/h4-9,11-13,31H,10H2,1-3H3,(H2,27,28,29,30)
InChIKeyILBCOACKROELKI-UHFFFAOYSA-N
XLogP4.64
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.54
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2,4-difluoro-3-[4-(2-methylpropylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide
CID 58316730
4-cyano-N-[2,4-difluoro-3-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]benzenesulfonamide
CID 58316880
N-[2,4-difluoro-3-(4-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3,5-dimethylbenzenesulfonamide
CID 53237971
N-[2,4-difluoro-3-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-3-fluoro-4-methoxybenzenesulfonamide
CID 58316736
N-[2,4-difluoro-3-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]pyridine-3-sulfonamide
CID 58316789
N-[2,4-difluoro-3-[4-(2-methoxyethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2-fluorobenzenesulfonamide
CID 58316802
N-[2,4-difluoro-3-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide
CID 58316782
N-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 66644586
N-[2,4-difluoro-3-[4-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 58316814
N-[2,4-difluoro-3-[4-(2-methylpropyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide
CID 53238212
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-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2-fluoro-4-methylphenyl]-2,5-difluorobenzenesulfonamide
CID 58316957

Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[4-(2-methylpropylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[4-(2-methylpropylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-4-methylbenzenesulfonamide (CID 126731518) is N-[2,4-difluoro-3-[4-(2-methylpropylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[4-(2-methylpropylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[4-(2-methylpropylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncnc(NCC(C)C)c34)c2F)cc1.
What is the InChIKey of N-[2,4-difluoro-3-[4-(2-methylpropylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-4-methylbenzenesulfonamide?
The InChIKey is ILBCOACKROELKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N5O3S/c1-13(2)10-27-23-19-16(11-28-24(19)30-12-29-23)22(32)20-17(25)8-9-18(21(20)26)31-35(33,34)15-6-4-14(3)5-7-15/h4-9,11-13,31H,10H2,1-3H3,(H2,27,28,29,30).
What are the key properties of N-[2,4-difluoro-3-[4-(2-methylpropylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-4-methylbenzenesulfonamide?
N-[2,4-difluoro-3-[4-(2-methylpropylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-4-methylbenzenesulfonamide has a molecular weight of 499.54 g/mol, XLogP of 4.64, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[4-(2-methylpropylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 126731518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).