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

C20H22F2N4O3S — CID 53238212

IUPACN-[2,4-difluoro-3-[4-(2-methylpropyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(CC(C)C)c23)c1F
InChIInChI=1S/C20H22F2N4O3S/c1-4-7-30(28,29)26-14-6-5-13(21)17(18(14)22)19(27)12-9-23-20-16(12)15(8-11(2)3)24-10-25-20/h5-6,9-11,26H,4,7-8H2,1-3H3,(H,23,24,25)
InChIKeyMLJMHUPNBHGAHT-UHFFFAOYSA-N
MW436.48 g/mol
LogP3.82
Rot. Bonds8

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

N-[2,4-difluoro-3-[4-(2-methylpropyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide (PubChem CID 53238212) has the molecular formula C20H22F2N4O3S and a molecular weight of 436.48 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[4-(2-methylpropyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[4-(2-methylpropyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide
PubChem CID53238212
Molecular FormulaC20H22F2N4O3S
Molecular Weight436.48 g/mol
Exact Mass436.14
IUPAC NameN-[2,4-difluoro-3-[4-(2-methylpropyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(CC(C)C)c23)c1F
InChIInChI=1S/C20H22F2N4O3S/c1-4-7-30(28,29)26-14-6-5-13(21)17(18(14)22)19(27)12-9-23-20-16(12)15(8-11(2)3)24-10-25-20/h5-6,9-11,26H,4,7-8H2,1-3H3,(H,23,24,25)
InChIKeyMLJMHUPNBHGAHT-UHFFFAOYSA-N
XLogP3.82
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[2,4-difluoro-3-[4-(2-methylpropyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[4-(2-methylpropyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[4-(2-methylpropyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide (CID 53238212) is N-[2,4-difluoro-3-[4-(2-methylpropyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[4-(2-methylpropyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[4-(2-methylpropyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(CC(C)C)c23)c1F.
What is the InChIKey of N-[2,4-difluoro-3-[4-(2-methylpropyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide?
The InChIKey is MLJMHUPNBHGAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N4O3S/c1-4-7-30(28,29)26-14-6-5-13(21)17(18(14)22)19(27)12-9-23-20-16(12)15(8-11(2)3)24-10-25-20/h5-6,9-11,26H,4,7-8H2,1-3H3,(H,23,24,25).
What are the key properties of N-[2,4-difluoro-3-[4-(2-methylpropyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide?
N-[2,4-difluoro-3-[4-(2-methylpropyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide has a molecular weight of 436.48 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[4-(2-methylpropyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 53238212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).