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

C26H28FN5O2 — CID 21073232

IUPAC2-[4-[4-(8-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-4-methyl-8H-pyrido[2,3-d]pyrimidin-7-one
SMILESCc1nc(OCCCCN2CCN(c3cccc4cccc(F)c34)CC2)nc2[nH]c(=O)ccc12
InChIInChI=1S/C26H28FN5O2/c1-18-20-10-11-23(33)29-25(20)30-26(28-18)34-17-3-2-12-31-13-15-32(16-14-31)22-9-5-7-19-6-4-8-21(27)24(19)22/h4-11H,2-3,12-17H2,1H3,(H,28,29,30,33)
InChIKeyZMKHAYKHOXEAMI-UHFFFAOYSA-N
MW461.54 g/mol
LogP3.90
Rot. Bonds7

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

2-[4-[4-(8-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-4-methyl-8H-pyrido[2,3-d]pyrimidin-7-one (PubChem CID 21073232) has the molecular formula C26H28FN5O2 and a molecular weight of 461.54 g/mol. Its IUPAC name is 2-[4-[4-(8-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-4-methyl-8H-pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-[4-[4-(8-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-4-methyl-8H-pyrido[2,3-d]pyrimidin-7-one
PubChem CID21073232
Molecular FormulaC26H28FN5O2
Molecular Weight461.54 g/mol
Exact Mass461.22
IUPAC Name2-[4-[4-(8-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-4-methyl-8H-pyrido[2,3-d]pyrimidin-7-one
SMILESCc1nc(OCCCCN2CCN(c3cccc4cccc(F)c34)CC2)nc2[nH]c(=O)ccc12
InChIInChI=1S/C26H28FN5O2/c1-18-20-10-11-23(33)29-25(20)30-26(28-18)34-17-3-2-12-31-13-15-32(16-14-31)22-9-5-7-19-6-4-8-21(27)24(19)22/h4-11H,2-3,12-17H2,1H3,(H,28,29,30,33)
InChIKeyZMKHAYKHOXEAMI-UHFFFAOYSA-N
XLogP3.90
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(8-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-4-methyl-8H-pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-[4-[4-(8-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-4-methyl-8H-pyrido[2,3-d]pyrimidin-7-one (CID 21073232) is 2-[4-[4-(8-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-4-methyl-8H-pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-[4-[4-(8-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-4-methyl-8H-pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-[4-[4-(8-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-4-methyl-8H-pyrido[2,3-d]pyrimidin-7-one is Cc1nc(OCCCCN2CCN(c3cccc4cccc(F)c34)CC2)nc2[nH]c(=O)ccc12.
What is the InChIKey of 2-[4-[4-(8-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-4-methyl-8H-pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is ZMKHAYKHOXEAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O2/c1-18-20-10-11-23(33)29-25(20)30-26(28-18)34-17-3-2-12-31-13-15-32(16-14-31)22-9-5-7-19-6-4-8-21(27)24(19)22/h4-11H,2-3,12-17H2,1H3,(H,28,29,30,33).
What are the key properties of 2-[4-[4-(8-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-4-methyl-8H-pyrido[2,3-d]pyrimidin-7-one?
2-[4-[4-(8-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-4-methyl-8H-pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 461.54 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(8-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-4-methyl-8H-pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 21073232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).