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

C23H20N6O3 — CID 67251711

IUPAC2-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]butanediamide
SMILESNC(=O)CC(C(N)=O)c1cccc(Nc2ncnc3[nH]cc(C(=O)c4ccccc4)c23)c1
InChIInChI=1S/C23H20N6O3/c24-18(30)10-16(21(25)32)14-7-4-8-15(9-14)29-23-19-17(11-26-22(19)27-12-28-23)20(31)13-5-2-1-3-6-13/h1-9,11-12,16H,10H2,(H2,24,30)(H2,25,32)(H2,26,27,28,29)
InChIKeyZUZXMTAWQYFBGH-UHFFFAOYSA-N
MW428.45 g/mol
LogP2.38
Rot. Bonds8

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

2-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]butanediamide (PubChem CID 67251711) has the molecular formula C23H20N6O3 and a molecular weight of 428.45 g/mol. Its IUPAC name is 2-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]butanediamide.

Molecular Properties

Compound Name2-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]butanediamide
PubChem CID67251711
Molecular FormulaC23H20N6O3
Molecular Weight428.45 g/mol
Exact Mass428.16
IUPAC Name2-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]butanediamide
SMILESNC(=O)CC(C(N)=O)c1cccc(Nc2ncnc3[nH]cc(C(=O)c4ccccc4)c23)c1
InChIInChI=1S/C23H20N6O3/c24-18(30)10-16(21(25)32)14-7-4-8-15(9-14)29-23-19-17(11-26-22(19)27-12-28-23)20(31)13-5-2-1-3-6-13/h1-9,11-12,16H,10H2,(H2,24,30)(H2,25,32)(H2,26,27,28,29)
InChIKeyZUZXMTAWQYFBGH-UHFFFAOYSA-N
XLogP2.38
TPSA156.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(3-aminoanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone
CID 53258567
1-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-phenylurea
CID 58327711
3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzaldehyde
CID 58327778
N-methyl-3-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
CID 58327706
naphthalen-1-yl-[4-(3-phenylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 58327687
naphthalen-1-yl-[4-(3-phenylmethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 58327767
N-[3-[[5-(naphthalene-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide
CID 58327718
N-[4-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-pyridin-3-ylpropanamide
CID 58327733
4-[4-(phenylcarbamoyl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
CID 177257040
N-[3-[(5-benzoyl-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]acetamide
CID 58327692
4-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-phenylbenzamide
CID 134283153
(2R)-2-(3-chlorophenyl)butanediamide
CID 94675074

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]butanediamide?
The IUPAC name of 2-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]butanediamide (CID 67251711) is 2-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]butanediamide.
What is the SMILES notation for 2-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]butanediamide?
The canonical SMILES for 2-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]butanediamide is NC(=O)CC(C(N)=O)c1cccc(Nc2ncnc3[nH]cc(C(=O)c4ccccc4)c23)c1.
What is the InChIKey of 2-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]butanediamide?
The InChIKey is ZUZXMTAWQYFBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O3/c24-18(30)10-16(21(25)32)14-7-4-8-15(9-14)29-23-19-17(11-26-22(19)27-12-28-23)20(31)13-5-2-1-3-6-13/h1-9,11-12,16H,10H2,(H2,24,30)(H2,25,32)(H2,26,27,28,29).
What are the key properties of 2-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]butanediamide?
2-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]butanediamide has a molecular weight of 428.45 g/mol, XLogP of 2.38, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]butanediamide is sourced from PubChem (CID 67251711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).