6-fluoro-4-methyl-2-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-8H-pyrido[2,3-d]pyrimidin-7-one

C26H28FN5O2 — CID 21073458

IUPAC6-fluoro-4-methyl-2-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-8H-pyrido[2,3-d]pyrimidin-7-one
SMILESCc1nc(OCCCCN2CCN(c3cccc4ccccc34)CC2)nc2[nH]c(=O)c(F)cc12
InChIInChI=1S/C26H28FN5O2/c1-18-21-17-22(27)25(33)29-24(21)30-26(28-18)34-16-5-4-11-31-12-14-32(15-13-31)23-10-6-8-19-7-2-3-9-20(19)23/h2-3,6-10,17H,4-5,11-16H2,1H3,(H,28,29,30,33)
InChIKeyFHGWDZITAABYNE-UHFFFAOYSA-N
MW461.54 g/mol
LogP3.90
Rot. Bonds7

About 6-fluoro-4-methyl-2-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-8H-pyrido[2,3-d]pyrimidin-7-one

6-fluoro-4-methyl-2-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-8H-pyrido[2,3-d]pyrimidin-7-one (PubChem CID 21073458) has the molecular formula C26H28FN5O2 and a molecular weight of 461.54 g/mol. Its IUPAC name is 6-fluoro-4-methyl-2-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-8H-pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-fluoro-4-methyl-2-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-8H-pyrido[2,3-d]pyrimidin-7-one
PubChem CID21073458
Molecular FormulaC26H28FN5O2
Molecular Weight461.54 g/mol
Exact Mass461.22
IUPAC Name6-fluoro-4-methyl-2-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-8H-pyrido[2,3-d]pyrimidin-7-one
SMILESCc1nc(OCCCCN2CCN(c3cccc4ccccc34)CC2)nc2[nH]c(=O)c(F)cc12
InChIInChI=1S/C26H28FN5O2/c1-18-21-17-22(27)25(33)29-24(21)30-26(28-18)34-16-5-4-11-31-12-14-32(15-13-31)23-10-6-8-19-7-2-3-9-20(19)23/h2-3,6-10,17H,4-5,11-16H2,1H3,(H,28,29,30,33)
InChIKeyFHGWDZITAABYNE-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 6-fluoro-4-methyl-2-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-8H-pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-fluoro-4-methyl-2-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-8H-pyrido[2,3-d]pyrimidin-7-one (CID 21073458) is 6-fluoro-4-methyl-2-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-8H-pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-fluoro-4-methyl-2-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-8H-pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-fluoro-4-methyl-2-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-8H-pyrido[2,3-d]pyrimidin-7-one is Cc1nc(OCCCCN2CCN(c3cccc4ccccc34)CC2)nc2[nH]c(=O)c(F)cc12.
What is the InChIKey of 6-fluoro-4-methyl-2-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-8H-pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is FHGWDZITAABYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O2/c1-18-21-17-22(27)25(33)29-24(21)30-26(28-18)34-16-5-4-11-31-12-14-32(15-13-31)23-10-6-8-19-7-2-3-9-20(19)23/h2-3,6-10,17H,4-5,11-16H2,1H3,(H,28,29,30,33).
What are the key properties of 6-fluoro-4-methyl-2-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-8H-pyrido[2,3-d]pyrimidin-7-one?
6-fluoro-4-methyl-2-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-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 6-fluoro-4-methyl-2-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-8H-pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 21073458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).