1-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-phenylurea

C21H18N6O2 — CID 67219113

IUPAC1-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-phenylurea
SMILESCn1cc(C(=O)c2cccc(NC(=O)Nc3ccccc3)c2)c2c(N)ncnc21
InChIInChI=1S/C21H18N6O2/c1-27-11-16(17-19(22)23-12-24-20(17)27)18(28)13-6-5-9-15(10-13)26-21(29)25-14-7-3-2-4-8-14/h2-12H,1H3,(H2,22,23,24)(H2,25,26,29)
InChIKeyOJWOZUUQFIHNFU-UHFFFAOYSA-N
MW386.42 g/mol
LogP3.43
Rot. Bonds4

About 1-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-phenylurea

1-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-phenylurea (PubChem CID 67219113) has the molecular formula C21H18N6O2 and a molecular weight of 386.42 g/mol. Its IUPAC name is 1-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-phenylurea
PubChem CID67219113
Molecular FormulaC21H18N6O2
Molecular Weight386.42 g/mol
Exact Mass386.15
IUPAC Name1-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-phenylurea
SMILESCn1cc(C(=O)c2cccc(NC(=O)Nc3ccccc3)c2)c2c(N)ncnc21
InChIInChI=1S/C21H18N6O2/c1-27-11-16(17-19(22)23-12-24-20(17)27)18(28)13-6-5-9-15(10-13)26-21(29)25-14-7-3-2-4-8-14/h2-12H,1H3,(H2,22,23,24)(H2,25,26,29)
InChIKeyOJWOZUUQFIHNFU-UHFFFAOYSA-N
XLogP3.43
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-acetylphenyl)-3-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]urea
CID 67219021
1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-3-(4-chlorophenyl)urea
CID 68907412
1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,6-difluorophenyl)urea
CID 10095290
1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-3-(3,5-difluorophenyl)urea
CID 68903840
N-[3-[(5-benzoyl-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]acetamide
CID 58327692
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-(4-chloro-2-methylphenyl)urea
CID 68908358
1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2-ethoxyphenyl)urea
CID 67219588
1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-3-cyclohexylurea
CID 68907389
1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-3-(4-methylphenyl)urea
CID 166025001
1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-chlorophenyl]-3-phenylurea
CID 67219823
1-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(4-methoxyphenyl)urea
CID 67219455

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-phenylurea?
The IUPAC name of 1-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-phenylurea (CID 67219113) is 1-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-phenylurea.
What is the SMILES notation for 1-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-phenylurea?
The canonical SMILES for 1-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-phenylurea is Cn1cc(C(=O)c2cccc(NC(=O)Nc3ccccc3)c2)c2c(N)ncnc21.
What is the InChIKey of 1-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-phenylurea?
The InChIKey is OJWOZUUQFIHNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O2/c1-27-11-16(17-19(22)23-12-24-20(17)27)18(28)13-6-5-9-15(10-13)26-21(29)25-14-7-3-2-4-8-14/h2-12H,1H3,(H2,22,23,24)(H2,25,26,29).
What are the key properties of 1-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-phenylurea?
1-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-phenylurea has a molecular weight of 386.42 g/mol, XLogP of 3.43, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-phenylurea is sourced from PubChem (CID 67219113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).