N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-methoxybenzenesulfonamide

C21H19N5O4S — CID 67219893

IUPACN-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-methoxybenzenesulfonamide
SMILESCOc1cccc(S(=O)(=O)Nc2cccc(C(=O)c3cn(C)c4ncnc(N)c34)c2)c1
InChIInChI=1S/C21H19N5O4S/c1-26-11-17(18-20(22)23-12-24-21(18)26)19(27)13-5-3-6-14(9-13)25-31(28,29)16-8-4-7-15(10-16)30-2/h3-12,25H,1-2H3,(H2,22,23,24)
InChIKeyDLGCTLVIUQPMKW-UHFFFAOYSA-N
MW437.48 g/mol
LogP2.59
Rot. Bonds6

About N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-methoxybenzenesulfonamide

N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-methoxybenzenesulfonamide (PubChem CID 67219893) has the molecular formula C21H19N5O4S and a molecular weight of 437.48 g/mol. Its IUPAC name is N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-methoxybenzenesulfonamide
PubChem CID67219893
Molecular FormulaC21H19N5O4S
Molecular Weight437.48 g/mol
Exact Mass437.12
IUPAC NameN-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-methoxybenzenesulfonamide
SMILESCOc1cccc(S(=O)(=O)Nc2cccc(C(=O)c3cn(C)c4ncnc(N)c34)c2)c1
InChIInChI=1S/C21H19N5O4S/c1-26-11-17(18-20(22)23-12-24-21(18)26)19(27)13-5-3-6-14(9-13)25-31(28,29)16-8-4-7-15(10-16)30-2/h3-12,25H,1-2H3,(H2,22,23,24)
InChIKeyDLGCTLVIUQPMKW-UHFFFAOYSA-N
XLogP2.59
TPSA129.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3,4-dichlorobenzenesulfonamide
CID 67219689
1-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-phenylurea
CID 67219113
N-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-4-methylbenzenesulfonamide
CID 68906722
N-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-phenoxybenzenesulfonamide
CID 67219545
N-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-3-chloro-4-methylbenzenesulfonamide
CID 68904187
1-(4-acetylphenyl)-3-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]urea
CID 67219021
N-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-chloro-2-methylbenzenesulfonamide
CID 10413042
N-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methoxyphenyl]-3-methylbenzenesulfonamide
CID 67219596
N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-5-bromo-6-chloropyridine-3-sulfonamide
CID 87314396
N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-ethenylbenzenesulfonamide
CID 67219149
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]prop-1-yne-1-sulfonamide
CID 159440915

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-methoxybenzenesulfonamide?
The IUPAC name of N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-methoxybenzenesulfonamide (CID 67219893) is N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-methoxybenzenesulfonamide.
What is the SMILES notation for N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-methoxybenzenesulfonamide?
The canonical SMILES for N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-methoxybenzenesulfonamide is COc1cccc(S(=O)(=O)Nc2cccc(C(=O)c3cn(C)c4ncnc(N)c34)c2)c1.
What is the InChIKey of N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-methoxybenzenesulfonamide?
The InChIKey is DLGCTLVIUQPMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O4S/c1-26-11-17(18-20(22)23-12-24-21(18)26)19(27)13-5-3-6-14(9-13)25-31(28,29)16-8-4-7-15(10-16)30-2/h3-12,25H,1-2H3,(H2,22,23,24).
What are the key properties of N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-methoxybenzenesulfonamide?
N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-methoxybenzenesulfonamide has a molecular weight of 437.48 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-methoxybenzenesulfonamide is sourced from PubChem (CID 67219893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).