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

C26H27F2N5O2 — CID 21073454

IUPAC6-fluoro-2-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-4-methyl-8H-pyrido[2,3-d]pyrimidin-7-one
SMILESCc1nc(OCCCCN2CCN(c3cccc4ccc(F)cc34)CC2)nc2[nH]c(=O)c(F)cc12
InChIInChI=1S/C26H27F2N5O2/c1-17-20-16-22(28)25(34)30-24(20)31-26(29-17)35-14-3-2-9-32-10-12-33(13-11-32)23-6-4-5-18-7-8-19(27)15-21(18)23/h4-8,15-16H,2-3,9-14H2,1H3,(H,29,30,31,34)
InChIKeyMVDNHWMSUSHWRS-UHFFFAOYSA-N
MW479.53 g/mol
LogP4.04
Rot. Bonds7

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

6-fluoro-2-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-4-methyl-8H-pyrido[2,3-d]pyrimidin-7-one (PubChem CID 21073454) has the molecular formula C26H27F2N5O2 and a molecular weight of 479.53 g/mol. Its IUPAC name is 6-fluoro-2-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-4-methyl-8H-pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-fluoro-2-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-4-methyl-8H-pyrido[2,3-d]pyrimidin-7-one
PubChem CID21073454
Molecular FormulaC26H27F2N5O2
Molecular Weight479.53 g/mol
Exact Mass479.21
IUPAC Name6-fluoro-2-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-4-methyl-8H-pyrido[2,3-d]pyrimidin-7-one
SMILESCc1nc(OCCCCN2CCN(c3cccc4ccc(F)cc34)CC2)nc2[nH]c(=O)c(F)cc12
InChIInChI=1S/C26H27F2N5O2/c1-17-20-16-22(28)25(34)30-24(20)31-26(29-17)35-14-3-2-9-32-10-12-33(13-11-32)23-6-4-5-18-7-8-19(27)15-21(18)23/h4-8,15-16H,2-3,9-14H2,1H3,(H,29,30,31,34)
InChIKeyMVDNHWMSUSHWRS-UHFFFAOYSA-N
XLogP4.04
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 54.04
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-2-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-4-methyl-8H-pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-fluoro-2-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-4-methyl-8H-pyrido[2,3-d]pyrimidin-7-one (CID 21073454) is 6-fluoro-2-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-4-methyl-8H-pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-fluoro-2-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-4-methyl-8H-pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-fluoro-2-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-4-methyl-8H-pyrido[2,3-d]pyrimidin-7-one is Cc1nc(OCCCCN2CCN(c3cccc4ccc(F)cc34)CC2)nc2[nH]c(=O)c(F)cc12.
What is the InChIKey of 6-fluoro-2-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-4-methyl-8H-pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is MVDNHWMSUSHWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N5O2/c1-17-20-16-22(28)25(34)30-24(20)31-26(29-17)35-14-3-2-9-32-10-12-33(13-11-32)23-6-4-5-18-7-8-19(27)15-21(18)23/h4-8,15-16H,2-3,9-14H2,1H3,(H,29,30,31,34).
What are the key properties of 6-fluoro-2-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-4-methyl-8H-pyrido[2,3-d]pyrimidin-7-one?
6-fluoro-2-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-4-methyl-8H-pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 479.53 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-4-methyl-8H-pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 21073454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).