1-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-phenylurea

C26H20N6O2 — CID 58327711

IUPAC1-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1cccc(Nc2ncnc3[nH]cc(C(=O)c4ccccc4)c23)c1
InChIInChI=1S/C26H20N6O2/c33-23(17-8-3-1-4-9-17)21-15-27-24-22(21)25(29-16-28-24)30-19-12-7-13-20(14-19)32-26(34)31-18-10-5-2-6-11-18/h1-16H,(H2,31,32,34)(H2,27,28,29,30)
InChIKeyKMLBBTNKCJFQQK-UHFFFAOYSA-N
MW448.49 g/mol
LogP5.58
Rot. Bonds6

About 1-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-phenylurea

1-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-phenylurea (PubChem CID 58327711) has the molecular formula C26H20N6O2 and a molecular weight of 448.49 g/mol. Its IUPAC name is 1-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-phenylurea
PubChem CID58327711
Molecular FormulaC26H20N6O2
Molecular Weight448.49 g/mol
Exact Mass448.16
IUPAC Name1-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1cccc(Nc2ncnc3[nH]cc(C(=O)c4ccccc4)c23)c1
InChIInChI=1S/C26H20N6O2/c33-23(17-8-3-1-4-9-17)21-15-27-24-22(21)25(29-16-28-24)30-19-12-7-13-20(14-19)32-26(34)31-18-10-5-2-6-11-18/h1-16H,(H2,31,32,34)(H2,27,28,29,30)
InChIKeyKMLBBTNKCJFQQK-UHFFFAOYSA-N
XLogP5.58
TPSA111.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.49
LogP ≤ 55.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(3-aminoanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone
CID 53258567
3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzaldehyde
CID 58327778
2-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]butanediamide
CID 67251711
N-[3-[[5-(naphthalene-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide
CID 58327718
N-methyl-3-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
CID 58327706
4-[4-(phenylcarbamoyl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
CID 177257040
naphthalen-1-yl-[4-(3-phenylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 58327687
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-(3,4-dimethylphenyl)urea
CID 67219500
N-[4-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-pyridin-3-ylpropanamide
CID 58327733
N-[3-[(5-benzoyl-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]acetamide
CID 58327692
1-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,3-dichlorophenyl)urea
CID 67219930

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-phenylurea?
The IUPAC name of 1-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-phenylurea (CID 58327711) is 1-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-phenylurea?
The canonical SMILES for 1-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-phenylurea is O=C(Nc1ccccc1)Nc1cccc(Nc2ncnc3[nH]cc(C(=O)c4ccccc4)c23)c1.
What is the InChIKey of 1-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-phenylurea?
The InChIKey is KMLBBTNKCJFQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N6O2/c33-23(17-8-3-1-4-9-17)21-15-27-24-22(21)25(29-16-28-24)30-19-12-7-13-20(14-19)32-26(34)31-18-10-5-2-6-11-18/h1-16H,(H2,31,32,34)(H2,27,28,29,30).
What are the key properties of 1-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-phenylurea?
1-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-phenylurea has a molecular weight of 448.49 g/mol, XLogP of 5.58, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-phenylurea is sourced from PubChem (CID 58327711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).