6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazoline-2-carbonitrile

C26H19ClFN5O2 — CID 118010611

IUPAC6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazoline-2-carbonitrile
SMILESC=CC(=O)N1CCN(c2nc(C#N)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1
InChIInChI=1S/C26H19ClFN5O2/c1-2-22(35)32-7-9-33(10-8-32)26-19-13-20(27)23(24(28)25(19)30-21(14-29)31-26)18-12-16(34)11-15-5-3-4-6-17(15)18/h2-6,11-13,34H,1,7-10H2
InChIKeyFOUMXRPICAFSOF-UHFFFAOYSA-N
MW487.92 g/mol
LogP4.65
Rot. Bonds3

About 6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazoline-2-carbonitrile

6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazoline-2-carbonitrile (PubChem CID 118010611) has the molecular formula C26H19ClFN5O2 and a molecular weight of 487.92 g/mol. Its IUPAC name is 6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazoline-2-carbonitrile.

Molecular Properties

Compound Name6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazoline-2-carbonitrile
PubChem CID118010611
Molecular FormulaC26H19ClFN5O2
Molecular Weight487.92 g/mol
Exact Mass487.12
IUPAC Name6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazoline-2-carbonitrile
SMILESC=CC(=O)N1CCN(c2nc(C#N)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1
InChIInChI=1S/C26H19ClFN5O2/c1-2-22(35)32-7-9-33(10-8-32)26-19-13-20(27)23(24(28)25(19)30-21(14-29)31-26)18-12-16(34)11-15-5-3-4-6-17(15)18/h2-6,11-13,34H,1,7-10H2
InChIKeyFOUMXRPICAFSOF-UHFFFAOYSA-N
XLogP4.65
TPSA93.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.92
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazoline-2-carbonitrile?
The IUPAC name of 6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazoline-2-carbonitrile (CID 118010611) is 6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazoline-2-carbonitrile.
What is the SMILES notation for 6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazoline-2-carbonitrile?
The canonical SMILES for 6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazoline-2-carbonitrile is C=CC(=O)N1CCN(c2nc(C#N)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1.
What is the InChIKey of 6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazoline-2-carbonitrile?
The InChIKey is FOUMXRPICAFSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClFN5O2/c1-2-22(35)32-7-9-33(10-8-32)26-19-13-20(27)23(24(28)25(19)30-21(14-29)31-26)18-12-16(34)11-15-5-3-4-6-17(15)18/h2-6,11-13,34H,1,7-10H2.
What are the key properties of 6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazoline-2-carbonitrile?
6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazoline-2-carbonitrile has a molecular weight of 487.92 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazoline-2-carbonitrile is sourced from PubChem (CID 118010611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).