N-[2,4-difluoro-3-[4-[(6-methoxy-3-pyridinyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide

C22H20F2N6O4S — CID 58316790

IUPACN-[2,4-difluoro-3-[4-[(6-methoxy-3-pyridinyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(Nc4ccc(OC)nc4)c23)c1F
InChIInChI=1S/C22H20F2N6O4S/c1-3-8-35(32,33)30-15-6-5-14(23)18(19(15)24)20(31)13-10-26-21-17(13)22(28-11-27-21)29-12-4-7-16(34-2)25-9-12/h4-7,9-11,30H,3,8H2,1-2H3,(H2,26,27,28,29)
InChIKeyAFQMBMAQZLLRLM-UHFFFAOYSA-N
MW502.50 g/mol
LogP3.77
Rot. Bonds9

About N-[2,4-difluoro-3-[4-[(6-methoxy-3-pyridinyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide

N-[2,4-difluoro-3-[4-[(6-methoxy-3-pyridinyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide (PubChem CID 58316790) has the molecular formula C22H20F2N6O4S and a molecular weight of 502.50 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[4-[(6-methoxy-3-pyridinyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[4-[(6-methoxy-3-pyridinyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide
PubChem CID58316790
Molecular FormulaC22H20F2N6O4S
Molecular Weight502.50 g/mol
Exact Mass502.12
IUPAC NameN-[2,4-difluoro-3-[4-[(6-methoxy-3-pyridinyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(Nc4ccc(OC)nc4)c23)c1F
InChIInChI=1S/C22H20F2N6O4S/c1-3-8-35(32,33)30-15-6-5-14(23)18(19(15)24)20(31)13-10-26-21-17(13)22(28-11-27-21)29-12-4-7-16(34-2)25-9-12/h4-7,9-11,30H,3,8H2,1-2H3,(H2,26,27,28,29)
InChIKeyAFQMBMAQZLLRLM-UHFFFAOYSA-N
XLogP3.77
TPSA138.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.50
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[4-[(6-methoxy-3-pyridinyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[4-[(6-methoxy-3-pyridinyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide (CID 58316790) is N-[2,4-difluoro-3-[4-[(6-methoxy-3-pyridinyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[4-[(6-methoxy-3-pyridinyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[4-[(6-methoxy-3-pyridinyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(Nc4ccc(OC)nc4)c23)c1F.
What is the InChIKey of N-[2,4-difluoro-3-[4-[(6-methoxy-3-pyridinyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide?
The InChIKey is AFQMBMAQZLLRLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N6O4S/c1-3-8-35(32,33)30-15-6-5-14(23)18(19(15)24)20(31)13-10-26-21-17(13)22(28-11-27-21)29-12-4-7-16(34-2)25-9-12/h4-7,9-11,30H,3,8H2,1-2H3,(H2,26,27,28,29).
What are the key properties of N-[2,4-difluoro-3-[4-[(6-methoxy-3-pyridinyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide?
N-[2,4-difluoro-3-[4-[(6-methoxy-3-pyridinyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide has a molecular weight of 502.50 g/mol, XLogP of 3.77, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[4-[(6-methoxy-3-pyridinyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 58316790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).