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

C30H22N4O2 — CID 58327767

IUPACnaphthalen-1-yl-[4-(3-phenylmethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESO=C(c1cccc2ccccc12)c1c[nH]c2ncnc(Nc3cccc(OCc4ccccc4)c3)c12
InChIInChI=1S/C30H22N4O2/c35-28(25-15-6-11-21-10-4-5-14-24(21)25)26-17-31-29-27(26)30(33-19-32-29)34-22-12-7-13-23(16-22)36-18-20-8-2-1-3-9-20/h1-17,19H,18H2,(H2,31,32,33,34)
InChIKeyLQVMOWWTFFDNHR-UHFFFAOYSA-N
MW470.53 g/mol
LogP6.66
Rot. Bonds7

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

naphthalen-1-yl-[4-(3-phenylmethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (PubChem CID 58327767) has the molecular formula C30H22N4O2 and a molecular weight of 470.53 g/mol. Its IUPAC name is naphthalen-1-yl-[4-(3-phenylmethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Namenaphthalen-1-yl-[4-(3-phenylmethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
PubChem CID58327767
Molecular FormulaC30H22N4O2
Molecular Weight470.53 g/mol
Exact Mass470.17
IUPAC Namenaphthalen-1-yl-[4-(3-phenylmethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESO=C(c1cccc2ccccc12)c1c[nH]c2ncnc(Nc3cccc(OCc4ccccc4)c3)c12
InChIInChI=1S/C30H22N4O2/c35-28(25-15-6-11-21-10-4-5-14-24(21)25)26-17-31-29-27(26)30(33-19-32-29)34-22-12-7-13-23(16-22)36-18-20-8-2-1-3-9-20/h1-17,19H,18H2,(H2,31,32,33,34)
InChIKeyLQVMOWWTFFDNHR-UHFFFAOYSA-N
XLogP6.66
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.53
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

naphthalen-1-yl-[4-(3-phenylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 58327687
N-[3-[[5-(naphthalene-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide
CID 58327718
[4-(3-aminoanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone
CID 53258567
6-bromo-N-(3-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 90989523
1-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-phenylurea
CID 58327711
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-oxo-N-(3-phenylmethoxyphenyl)-1H-quinoline-3-carboxamide
CID 137464807
6-bromo-N-(3-phenylmethoxyphenyl)pyridin-2-amine
CID 130566009
(2-methyl-3-phenylmethoxyphenyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 59803810
[6-[(3-phenylmethoxyphenyl)methyl]-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 58086392
4-N-(3-phenylmethoxyphenyl)benzene-1,4-diamine
CID 171831022

Frequently Asked Questions

What is the IUPAC name of naphthalen-1-yl-[4-(3-phenylmethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The IUPAC name of naphthalen-1-yl-[4-(3-phenylmethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (CID 58327767) is naphthalen-1-yl-[4-(3-phenylmethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.
What is the SMILES notation for naphthalen-1-yl-[4-(3-phenylmethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The canonical SMILES for naphthalen-1-yl-[4-(3-phenylmethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is O=C(c1cccc2ccccc12)c1c[nH]c2ncnc(Nc3cccc(OCc4ccccc4)c3)c12.
What is the InChIKey of naphthalen-1-yl-[4-(3-phenylmethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The InChIKey is LQVMOWWTFFDNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N4O2/c35-28(25-15-6-11-21-10-4-5-14-24(21)25)26-17-31-29-27(26)30(33-19-32-29)34-22-12-7-13-23(16-22)36-18-20-8-2-1-3-9-20/h1-17,19H,18H2,(H2,31,32,33,34).
What are the key properties of naphthalen-1-yl-[4-(3-phenylmethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
naphthalen-1-yl-[4-(3-phenylmethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone has a molecular weight of 470.53 g/mol, XLogP of 6.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-yl-[4-(3-phenylmethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is sourced from PubChem (CID 58327767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).