naphthalen-1-yl-[4-(3-phenylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

C29H20N4O — CID 58327687

IUPACnaphthalen-1-yl-[4-(3-phenylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESO=C(c1cccc2ccccc12)c1c[nH]c2ncnc(Nc3cccc(-c4ccccc4)c3)c12
InChIInChI=1S/C29H20N4O/c34-27(24-15-7-11-20-10-4-5-14-23(20)24)25-17-30-28-26(25)29(32-18-31-28)33-22-13-6-12-21(16-22)19-8-2-1-3-9-19/h1-18H,(H2,30,31,32,33)
InChIKeyOUVIQAJKDMIVGF-UHFFFAOYSA-N
MW440.51 g/mol
LogP6.75
Rot. Bonds5

About naphthalen-1-yl-[4-(3-phenylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

naphthalen-1-yl-[4-(3-phenylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (PubChem CID 58327687) has the molecular formula C29H20N4O and a molecular weight of 440.51 g/mol. Its IUPAC name is naphthalen-1-yl-[4-(3-phenylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Namenaphthalen-1-yl-[4-(3-phenylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
PubChem CID58327687
Molecular FormulaC29H20N4O
Molecular Weight440.51 g/mol
Exact Mass440.16
IUPAC Namenaphthalen-1-yl-[4-(3-phenylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESO=C(c1cccc2ccccc12)c1c[nH]c2ncnc(Nc3cccc(-c4ccccc4)c3)c12
InChIInChI=1S/C29H20N4O/c34-27(24-15-7-11-20-10-4-5-14-23(20)24)25-17-30-28-26(25)29(32-18-31-28)33-22-13-6-12-21(16-22)19-8-2-1-3-9-19/h1-18H,(H2,30,31,32,33)
InChIKeyOUVIQAJKDMIVGF-UHFFFAOYSA-N
XLogP6.75
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.51
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[[5-(naphthalene-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide
CID 58327718
naphthalen-1-yl-[4-(3-phenylmethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 58327767
[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
2-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]butanediamide
CID 67251711
4-[4-(phenylcarbamoyl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
CID 177257040
ethyl 4-(1-benzofuran-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;hydrochloride
CID 67956067
2-(3-naphthalen-2-ylanilino)pyridine-3-carboxylic acid
CID 70027003
naphthalen-1-yl-(4-phenylphenyl)methanone
CID 23218936
(3-amino-2,6-difluorophenyl)-[4-[3-(5-methyltetrazol-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 90001706

Frequently Asked Questions

What is the IUPAC name of naphthalen-1-yl-[4-(3-phenylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The IUPAC name of naphthalen-1-yl-[4-(3-phenylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (CID 58327687) is naphthalen-1-yl-[4-(3-phenylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.
What is the SMILES notation for naphthalen-1-yl-[4-(3-phenylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The canonical SMILES for naphthalen-1-yl-[4-(3-phenylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is O=C(c1cccc2ccccc12)c1c[nH]c2ncnc(Nc3cccc(-c4ccccc4)c3)c12.
What is the InChIKey of naphthalen-1-yl-[4-(3-phenylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The InChIKey is OUVIQAJKDMIVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20N4O/c34-27(24-15-7-11-20-10-4-5-14-23(20)24)25-17-30-28-26(25)29(32-18-31-28)33-22-13-6-12-21(16-22)19-8-2-1-3-9-19/h1-18H,(H2,30,31,32,33).
What are the key properties of naphthalen-1-yl-[4-(3-phenylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
naphthalen-1-yl-[4-(3-phenylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone has a molecular weight of 440.51 g/mol, XLogP of 6.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-yl-[4-(3-phenylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is sourced from PubChem (CID 58327687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).