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

C27H30FN5O2 — CID 21073226

IUPAC2-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-4,8-dimethylpyrido[2,3-d]pyrimidin-7-one
SMILESCc1nc(OCCCCN2CCN(c3cccc4ccc(F)cc34)CC2)nc2c1ccc(=O)n2C
InChIInChI=1S/C27H30FN5O2/c1-19-22-10-11-25(34)31(2)26(22)30-27(29-19)35-17-4-3-12-32-13-15-33(16-14-32)24-7-5-6-20-8-9-21(28)18-23(20)24/h5-11,18H,3-4,12-17H2,1-2H3
InChIKeyILKMJMVANDNVPA-UHFFFAOYSA-N
MW475.57 g/mol
LogP3.91
Rot. Bonds7

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

2-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-4,8-dimethylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 21073226) has the molecular formula C27H30FN5O2 and a molecular weight of 475.57 g/mol. Its IUPAC name is 2-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-4,8-dimethylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-4,8-dimethylpyrido[2,3-d]pyrimidin-7-one
PubChem CID21073226
Molecular FormulaC27H30FN5O2
Molecular Weight475.57 g/mol
Exact Mass475.24
IUPAC Name2-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-4,8-dimethylpyrido[2,3-d]pyrimidin-7-one
SMILESCc1nc(OCCCCN2CCN(c3cccc4ccc(F)cc34)CC2)nc2c1ccc(=O)n2C
InChIInChI=1S/C27H30FN5O2/c1-19-22-10-11-25(34)31(2)26(22)30-27(29-19)35-17-4-3-12-32-13-15-33(16-14-32)24-7-5-6-20-8-9-21(28)18-23(20)24/h5-11,18H,3-4,12-17H2,1-2H3
InChIKeyILKMJMVANDNVPA-UHFFFAOYSA-N
XLogP3.91
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-4,8-dimethylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-4,8-dimethylpyrido[2,3-d]pyrimidin-7-one (CID 21073226) is 2-[4-[4-(7-fluoronaphthalen-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-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-4,8-dimethylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-4,8-dimethylpyrido[2,3-d]pyrimidin-7-one is Cc1nc(OCCCCN2CCN(c3cccc4ccc(F)cc34)CC2)nc2c1ccc(=O)n2C.
What is the InChIKey of 2-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-4,8-dimethylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is ILKMJMVANDNVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O2/c1-19-22-10-11-25(34)31(2)26(22)30-27(29-19)35-17-4-3-12-32-13-15-33(16-14-32)24-7-5-6-20-8-9-21(28)18-23(20)24/h5-11,18H,3-4,12-17H2,1-2H3.
What are the key properties of 2-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-4,8-dimethylpyrido[2,3-d]pyrimidin-7-one?
2-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-4,8-dimethylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 475.57 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-4,8-dimethylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 21073226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).