1-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C24H19ClFN5O — CID 154644159

IUPAC1-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3c(F)c(-c4cccc5cccc(Cl)c45)ncc23)CC1
InChIInChI=1S/C24H19ClFN5O/c1-2-19(32)30-9-11-31(12-10-30)24-17-13-27-22(21(26)23(17)28-14-29-24)16-7-3-5-15-6-4-8-18(25)20(15)16/h2-8,13-14H,1,9-12H2
InChIKeyHZJDCGSKOCAYNF-UHFFFAOYSA-N
MW447.90 g/mol
LogP4.47
Rot. Bonds3

About 1-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 154644159) has the molecular formula C24H19ClFN5O and a molecular weight of 447.90 g/mol. Its IUPAC name is 1-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID154644159
Molecular FormulaC24H19ClFN5O
Molecular Weight447.90 g/mol
Exact Mass447.13
IUPAC Name1-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3c(F)c(-c4cccc5cccc(Cl)c45)ncc23)CC1
InChIInChI=1S/C24H19ClFN5O/c1-2-19(32)30-9-11-31(12-10-30)24-17-13-27-22(21(26)23(17)28-14-29-24)16-7-3-5-15-6-4-8-18(25)20(15)16/h2-8,13-14H,1,9-12H2
InChIKeyHZJDCGSKOCAYNF-UHFFFAOYSA-N
XLogP4.47
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.90
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 154644159) is 1-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4cccc5cccc(Cl)c45)ncc23)CC1.
What is the InChIKey of 1-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is HZJDCGSKOCAYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClFN5O/c1-2-19(32)30-9-11-31(12-10-30)24-17-13-27-22(21(26)23(17)28-14-29-24)16-7-3-5-15-6-4-8-18(25)20(15)16/h2-8,13-14H,1,9-12H2.
What are the key properties of 1-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 447.90 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 154644159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).