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

C21H18F2N6O3S — CID 58316855

IUPACN-[2,4-difluoro-3-[4-(pyridin-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(Nc4ccccn4)c23)c1F
InChIInChI=1S/C21H18F2N6O3S/c1-2-9-33(31,32)29-14-7-6-13(22)17(18(14)23)19(30)12-10-25-20-16(12)21(27-11-26-20)28-15-5-3-4-8-24-15/h3-8,10-11,29H,2,9H2,1H3,(H2,24,25,26,27,28)
InChIKeyCWJOXWHGAAJPPR-UHFFFAOYSA-N
MW472.48 g/mol
LogP3.76
Rot. Bonds8

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

N-[2,4-difluoro-3-[4-(pyridin-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide (PubChem CID 58316855) has the molecular formula C21H18F2N6O3S and a molecular weight of 472.48 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[4-(pyridin-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[4-(pyridin-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide
PubChem CID58316855
Molecular FormulaC21H18F2N6O3S
Molecular Weight472.48 g/mol
Exact Mass472.11
IUPAC NameN-[2,4-difluoro-3-[4-(pyridin-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(Nc4ccccn4)c23)c1F
InChIInChI=1S/C21H18F2N6O3S/c1-2-9-33(31,32)29-14-7-6-13(22)17(18(14)23)19(30)12-10-25-20-16(12)21(27-11-26-20)28-15-5-3-4-8-24-15/h3-8,10-11,29H,2,9H2,1H3,(H2,24,25,26,27,28)
InChIKeyCWJOXWHGAAJPPR-UHFFFAOYSA-N
XLogP3.76
TPSA129.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.48
LogP ≤ 53.76
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-(pyridin-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[4-(pyridin-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide (CID 58316855) is N-[2,4-difluoro-3-[4-(pyridin-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[4-(pyridin-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[4-(pyridin-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(Nc4ccccn4)c23)c1F.
What is the InChIKey of N-[2,4-difluoro-3-[4-(pyridin-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide?
The InChIKey is CWJOXWHGAAJPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N6O3S/c1-2-9-33(31,32)29-14-7-6-13(22)17(18(14)23)19(30)12-10-25-20-16(12)21(27-11-26-20)28-15-5-3-4-8-24-15/h3-8,10-11,29H,2,9H2,1H3,(H2,24,25,26,27,28).
What are the key properties of N-[2,4-difluoro-3-[4-(pyridin-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide?
N-[2,4-difluoro-3-[4-(pyridin-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide has a molecular weight of 472.48 g/mol, XLogP of 3.76, 8 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-(pyridin-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 58316855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).