2-[4-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]butoxy]-4,8-dimethylpyrido[2,3-d]pyrimidin-7-one

C28H33N5O3 — CID 21073229

IUPAC2-[4-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]butoxy]-4,8-dimethylpyrido[2,3-d]pyrimidin-7-one
SMILESCOc1ccc2cccc(N3CCN(CCCCOc4nc(C)c5ccc(=O)n(C)c5n4)CC3)c2c1
InChIInChI=1S/C28H33N5O3/c1-20-23-11-12-26(34)31(2)27(23)30-28(29-20)36-18-5-4-13-32-14-16-33(17-15-32)25-8-6-7-21-9-10-22(35-3)19-24(21)25/h6-12,19H,4-5,13-18H2,1-3H3
InChIKeyYAPRFXGRPWUEJL-UHFFFAOYSA-N
MW487.60 g/mol
LogP3.78
Rot. Bonds8

About 2-[4-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]butoxy]-4,8-dimethylpyrido[2,3-d]pyrimidin-7-one

2-[4-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]butoxy]-4,8-dimethylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 21073229) has the molecular formula C28H33N5O3 and a molecular weight of 487.60 g/mol. Its IUPAC name is 2-[4-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]butoxy]-4,8-dimethylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-[4-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]butoxy]-4,8-dimethylpyrido[2,3-d]pyrimidin-7-one
PubChem CID21073229
Molecular FormulaC28H33N5O3
Molecular Weight487.60 g/mol
Exact Mass487.26
IUPAC Name2-[4-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]butoxy]-4,8-dimethylpyrido[2,3-d]pyrimidin-7-one
SMILESCOc1ccc2cccc(N3CCN(CCCCOc4nc(C)c5ccc(=O)n(C)c5n4)CC3)c2c1
InChIInChI=1S/C28H33N5O3/c1-20-23-11-12-26(34)31(2)27(23)30-28(29-20)36-18-5-4-13-32-14-16-33(17-15-32)25-8-6-7-21-9-10-22(35-3)19-24(21)25/h6-12,19H,4-5,13-18H2,1-3H3
InChIKeyYAPRFXGRPWUEJL-UHFFFAOYSA-N
XLogP3.78
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]ethanol;hydrochloride
CID 19808502
ethyl N-[2-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]ethyl]carbamate;hydrochloride
CID 19808500
7-[4-[4-[7-(2-methoxyethoxy)naphthalen-1-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 21073741
6-[4-[4-(6,7-difluoronaphthalen-1-yl)piperazin-1-yl]butoxy]isoindol-1-one
CID 69164306
1-methyl-4-(7-nonoxynaphthalen-1-yl)piperazine
CID 67762808
1-methyl-4-[7-[3-(6-methyl-2-pyridinyl)propoxy]naphthalen-1-yl]piperazine
CID 22115685
[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl N,N-dimethylcarbamate
CID 89435496
1-[4-(4-chloro-3-fluorophenoxy)butyl]-4-[2-(4-methoxyphenyl)phenyl]piperazine
CID 162642955
7-[3-(4-naphthalen-1-ylpiperazin-1-yl)propoxy]chromen-2-one
CID 134098503
1-[3-(4-methoxyphenyl)sulfanylpropyl]-4-(3-methylphenyl)piperazine
CID 10247707
7-[4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]butoxy]-1H-quinolin-2-one
CID 10812321
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-3-methyl-1H-quinolin-2-one
CID 24968721

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]butoxy]-4,8-dimethylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-[4-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]butoxy]-4,8-dimethylpyrido[2,3-d]pyrimidin-7-one (CID 21073229) is 2-[4-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]butoxy]-4,8-dimethylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-[4-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]butoxy]-4,8-dimethylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-[4-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]butoxy]-4,8-dimethylpyrido[2,3-d]pyrimidin-7-one is COc1ccc2cccc(N3CCN(CCCCOc4nc(C)c5ccc(=O)n(C)c5n4)CC3)c2c1.
What is the InChIKey of 2-[4-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]butoxy]-4,8-dimethylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is YAPRFXGRPWUEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O3/c1-20-23-11-12-26(34)31(2)27(23)30-28(29-20)36-18-5-4-13-32-14-16-33(17-15-32)25-8-6-7-21-9-10-22(35-3)19-24(21)25/h6-12,19H,4-5,13-18H2,1-3H3.
What are the key properties of 2-[4-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]butoxy]-4,8-dimethylpyrido[2,3-d]pyrimidin-7-one?
2-[4-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]butoxy]-4,8-dimethylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 487.60 g/mol, XLogP of 3.78, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]butoxy]-4,8-dimethylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 21073229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).