1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-3-(4-methylphenyl)urea

C22H22N6O — CID 166025001

IUPAC1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2ccc(-c3cn(C)c4ncnc(N)c34)c(C)c2)cc1
InChIInChI=1S/C22H22N6O/c1-13-4-6-15(7-5-13)26-22(29)27-16-8-9-17(14(2)10-16)18-11-28(3)21-19(18)20(23)24-12-25-21/h4-12H,1-3H3,(H2,23,24,25)(H2,26,27,29)
InChIKeyCXFNAFUNDIJDOB-UHFFFAOYSA-N
MW386.46 g/mol
LogP4.48
Rot. Bonds3

About 1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-3-(4-methylphenyl)urea

1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-3-(4-methylphenyl)urea (PubChem CID 166025001) has the molecular formula C22H22N6O and a molecular weight of 386.46 g/mol. Its IUPAC name is 1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-3-(4-methylphenyl)urea
PubChem CID166025001
Molecular FormulaC22H22N6O
Molecular Weight386.46 g/mol
Exact Mass386.19
IUPAC Name1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2ccc(-c3cn(C)c4ncnc(N)c34)c(C)c2)cc1
InChIInChI=1S/C22H22N6O/c1-13-4-6-15(7-5-13)26-22(29)27-16-8-9-17(14(2)10-16)18-11-28(3)21-19(18)20(23)24-12-25-21/h4-12H,1-3H3,(H2,23,24,25)(H2,26,27,29)
InChIKeyCXFNAFUNDIJDOB-UHFFFAOYSA-N
XLogP4.48
TPSA97.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 166169667
1-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-phenylurea
CID 67219113
1-(4-acetylphenyl)-3-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]urea
CID 67219021
5-(4-amino-3-methylphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
CID 135198115
1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-3-(4-chlorophenyl)urea
CID 68907412
1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-3-(4-chloro-2-methylphenyl)urea
CID 68908358
[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl] carbamate
CID 155108832
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]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(2,5-dimethylphenyl)ethanone
CID 53468253
1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-4-methylphenyl]-3-(2-fluoro-5-methylphenyl)urea
CID 10322013
1-[4-(4-amino-7-propylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
CID 155515679
N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-cyclopropyl-2-oxo-1-phenylpyridine-3-carboxamide
CID 118069693

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-3-(4-methylphenyl)urea (CID 166025001) is 1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)Nc2ccc(-c3cn(C)c4ncnc(N)c34)c(C)c2)cc1.
What is the InChIKey of 1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-3-(4-methylphenyl)urea?
The InChIKey is CXFNAFUNDIJDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O/c1-13-4-6-15(7-5-13)26-22(29)27-16-8-9-17(14(2)10-16)18-11-28(3)21-19(18)20(23)24-12-25-21/h4-12H,1-3H3,(H2,23,24,25)(H2,26,27,29).
What are the key properties of 1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-3-(4-methylphenyl)urea?
1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-3-(4-methylphenyl)urea has a molecular weight of 386.46 g/mol, XLogP of 4.48, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 166025001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).