N-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-3-chloro-4-methylbenzenesulfonamide

C20H17ClN6O3S — CID 68904187

IUPACN-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-3-chloro-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cncc(C(=O)c3cn(C)c4ncnc(N)c34)c2)cc1Cl
InChIInChI=1S/C20H17ClN6O3S/c1-11-3-4-14(6-16(11)21)31(29,30)26-13-5-12(7-23-8-13)18(28)15-9-27(2)20-17(15)19(22)24-10-25-20/h3-10,26H,1-2H3,(H2,22,24,25)
InChIKeyHINLZRHLPKBSJV-UHFFFAOYSA-N
MW456.92 g/mol
LogP2.94
Rot. Bonds5

About N-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-3-chloro-4-methylbenzenesulfonamide

N-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-3-chloro-4-methylbenzenesulfonamide (PubChem CID 68904187) has the molecular formula C20H17ClN6O3S and a molecular weight of 456.92 g/mol. Its IUPAC name is N-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-3-chloro-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-3-chloro-4-methylbenzenesulfonamide
PubChem CID68904187
Molecular FormulaC20H17ClN6O3S
Molecular Weight456.92 g/mol
Exact Mass456.08
IUPAC NameN-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-3-chloro-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cncc(C(=O)c3cn(C)c4ncnc(N)c34)c2)cc1Cl
InChIInChI=1S/C20H17ClN6O3S/c1-11-3-4-14(6-16(11)21)31(29,30)26-13-5-12(7-23-8-13)18(28)15-9-27(2)20-17(15)19(22)24-10-25-20/h3-10,26H,1-2H3,(H2,22,24,25)
InChIKeyHINLZRHLPKBSJV-UHFFFAOYSA-N
XLogP2.94
TPSA132.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.92
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-4-methylbenzenesulfonamide
CID 68906722
1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-3-(4-chlorophenyl)urea
CID 68907412
N-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3,4-dichlorobenzenesulfonamide
CID 67219689
N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-methoxybenzenesulfonamide
CID 67219893
1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-3-(3,5-difluorophenyl)urea
CID 68903840
1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-3-cyclohexylurea
CID 68907389
N-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-chloro-2-methylbenzenesulfonamide
CID 10413042
1-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-phenylurea
CID 67219113
N-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methoxyphenyl]-3-chloro-4-fluorobenzenesulfonamide
CID 67219992
N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-chloro-2-methylbenzenesulfonamide
CID 67219214
N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-5-bromo-6-chloropyridine-3-sulfonamide
CID 87314396
N-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methylphenyl]-2,4-dichlorobenzenesulfonamide
CID 67219741

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-3-chloro-4-methylbenzenesulfonamide?
The IUPAC name of N-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-3-chloro-4-methylbenzenesulfonamide (CID 68904187) is N-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-3-chloro-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-3-chloro-4-methylbenzenesulfonamide?
The canonical SMILES for N-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-3-chloro-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cncc(C(=O)c3cn(C)c4ncnc(N)c34)c2)cc1Cl.
What is the InChIKey of N-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-3-chloro-4-methylbenzenesulfonamide?
The InChIKey is HINLZRHLPKBSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN6O3S/c1-11-3-4-14(6-16(11)21)31(29,30)26-13-5-12(7-23-8-13)18(28)15-9-27(2)20-17(15)19(22)24-10-25-20/h3-10,26H,1-2H3,(H2,22,24,25).
What are the key properties of N-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-3-chloro-4-methylbenzenesulfonamide?
N-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-3-chloro-4-methylbenzenesulfonamide has a molecular weight of 456.92 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-3-chloro-4-methylbenzenesulfonamide is sourced from PubChem (CID 68904187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).