N-[2,4-difluoro-3-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-6-methylpyridine-2-sulfonamide

C22H20F2N6O3S — CID 58316863

IUPACN-[2,4-difluoro-3-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-6-methylpyridine-2-sulfonamide
SMILESCc1cccc(S(=O)(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncnc(NC(C)C)c34)c2F)n1
InChIInChI=1S/C22H20F2N6O3S/c1-11(2)28-22-17-13(9-25-21(17)26-10-27-22)20(31)18-14(23)7-8-15(19(18)24)30-34(32,33)16-6-4-5-12(3)29-16/h4-11,30H,1-3H3,(H2,25,26,27,28)
InChIKeyGQGXUMMPXOECHR-UHFFFAOYSA-N
MW486.50 g/mol
LogP3.79
Rot. Bonds7

About N-[2,4-difluoro-3-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-6-methylpyridine-2-sulfonamide

N-[2,4-difluoro-3-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-6-methylpyridine-2-sulfonamide (PubChem CID 58316863) has the molecular formula C22H20F2N6O3S and a molecular weight of 486.50 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-6-methylpyridine-2-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-6-methylpyridine-2-sulfonamide
PubChem CID58316863
Molecular FormulaC22H20F2N6O3S
Molecular Weight486.50 g/mol
Exact Mass486.13
IUPAC NameN-[2,4-difluoro-3-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-6-methylpyridine-2-sulfonamide
SMILESCc1cccc(S(=O)(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncnc(NC(C)C)c34)c2F)n1
InChIInChI=1S/C22H20F2N6O3S/c1-11(2)28-22-17-13(9-25-21(17)26-10-27-22)20(31)18-14(23)7-8-15(19(18)24)30-34(32,33)16-6-4-5-12(3)29-16/h4-11,30H,1-3H3,(H2,25,26,27,28)
InChIKeyGQGXUMMPXOECHR-UHFFFAOYSA-N
XLogP3.79
TPSA129.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.50
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-6-methylpyridine-2-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-6-methylpyridine-2-sulfonamide (CID 58316863) is N-[2,4-difluoro-3-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-6-methylpyridine-2-sulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-6-methylpyridine-2-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-6-methylpyridine-2-sulfonamide is Cc1cccc(S(=O)(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncnc(NC(C)C)c34)c2F)n1.
What is the InChIKey of N-[2,4-difluoro-3-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-6-methylpyridine-2-sulfonamide?
The InChIKey is GQGXUMMPXOECHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N6O3S/c1-11(2)28-22-17-13(9-25-21(17)26-10-27-22)20(31)18-14(23)7-8-15(19(18)24)30-34(32,33)16-6-4-5-12(3)29-16/h4-11,30H,1-3H3,(H2,25,26,27,28).
What are the key properties of N-[2,4-difluoro-3-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-6-methylpyridine-2-sulfonamide?
N-[2,4-difluoro-3-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-6-methylpyridine-2-sulfonamide has a molecular weight of 486.50 g/mol, XLogP of 3.79, 7 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-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-6-methylpyridine-2-sulfonamide is sourced from PubChem (CID 58316863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).