1-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(3,4-dimethylphenyl)urea

C22H20N6O2 — CID 67219500

IUPAC1-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(3,4-dimethylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2cccc(C(=O)c3c[nH]c4ncnc(N)c34)c2)cc1C
InChIInChI=1S/C22H20N6O2/c1-12-6-7-16(8-13(12)2)28-22(30)27-15-5-3-4-14(9-15)19(29)17-10-24-21-18(17)20(23)25-11-26-21/h3-11H,1-2H3,(H2,27,28,30)(H3,23,24,25,26)
InChIKeyABQDVTJURPVMMV-UHFFFAOYSA-N
MW400.44 g/mol
LogP4.03
Rot. Bonds4

About 1-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(3,4-dimethylphenyl)urea

1-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(3,4-dimethylphenyl)urea (PubChem CID 67219500) has the molecular formula C22H20N6O2 and a molecular weight of 400.44 g/mol. Its IUPAC name is 1-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(3,4-dimethylphenyl)urea.

Molecular Properties

Compound Name1-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(3,4-dimethylphenyl)urea
PubChem CID67219500
Molecular FormulaC22H20N6O2
Molecular Weight400.44 g/mol
Exact Mass400.16
IUPAC Name1-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(3,4-dimethylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2cccc(C(=O)c3c[nH]c4ncnc(N)c34)c2)cc1C
InChIInChI=1S/C22H20N6O2/c1-12-6-7-16(8-13(12)2)28-22(30)27-15-5-3-4-14(9-15)19(29)17-10-24-21-18(17)20(23)25-11-26-21/h3-11H,1-2H3,(H2,27,28,30)(H3,23,24,25,26)
InChIKeyABQDVTJURPVMMV-UHFFFAOYSA-N
XLogP4.03
TPSA125.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 54.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(4-methoxyphenyl)urea
CID 67219455
1-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,3-dichlorophenyl)urea
CID 67219930
1-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,4-difluorophenyl)urea
CID 67219449
N-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-2-chlorobenzenesulfonamide
CID 67219532
1-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-phenylurea
CID 58327711
1-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-phenylurea
CID 67219113
N-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-pyridin-4-yloxybenzenesulfonamide
CID 67219175
1-(4-acetylphenyl)-3-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]urea
CID 67219021
N-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-phenoxybenzenesulfonamide
CID 67219545
1-(3,4-dimethoxyphenyl)-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea
CID 58087732
N-methyl-3-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
CID 58327706
N-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-pyridin-2-yloxybenzenesulfonamide
CID 67220128

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(3,4-dimethylphenyl)urea?
The IUPAC name of 1-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(3,4-dimethylphenyl)urea (CID 67219500) is 1-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(3,4-dimethylphenyl)urea.
What is the SMILES notation for 1-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(3,4-dimethylphenyl)urea?
The canonical SMILES for 1-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(3,4-dimethylphenyl)urea is Cc1ccc(NC(=O)Nc2cccc(C(=O)c3c[nH]c4ncnc(N)c34)c2)cc1C.
What is the InChIKey of 1-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(3,4-dimethylphenyl)urea?
The InChIKey is ABQDVTJURPVMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O2/c1-12-6-7-16(8-13(12)2)28-22(30)27-15-5-3-4-14(9-15)19(29)17-10-24-21-18(17)20(23)25-11-26-21/h3-11H,1-2H3,(H2,27,28,30)(H3,23,24,25,26).
What are the key properties of 1-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(3,4-dimethylphenyl)urea?
1-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(3,4-dimethylphenyl)urea has a molecular weight of 400.44 g/mol, XLogP of 4.03, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(3,4-dimethylphenyl)urea is sourced from PubChem (CID 67219500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).