1-[4-[2-amino-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C25H21ClFN5O2 — CID 122601999

IUPAC1-[4-[2-amino-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(N)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1
InChIInChI=1S/C25H21ClFN5O2/c1-2-20(34)31-7-9-32(10-8-31)24-18-13-19(26)21(22(27)23(18)29-25(28)30-24)17-12-15(33)11-14-5-3-4-6-16(14)17/h2-6,11-13,33H,1,7-10H2,(H2,28,29,30)
InChIKeyAZBXXXMVYQFZAH-UHFFFAOYSA-N
MW477.93 g/mol
LogP4.36
Rot. Bonds3

About 1-[4-[2-amino-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[2-amino-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 122601999) has the molecular formula C25H21ClFN5O2 and a molecular weight of 477.93 g/mol. Its IUPAC name is 1-[4-[2-amino-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[2-amino-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID122601999
Molecular FormulaC25H21ClFN5O2
Molecular Weight477.93 g/mol
Exact Mass477.14
IUPAC Name1-[4-[2-amino-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(N)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1
InChIInChI=1S/C25H21ClFN5O2/c1-2-20(34)31-7-9-32(10-8-31)24-18-13-19(26)21(22(27)23(18)29-25(28)30-24)17-12-15(33)11-14-5-3-4-6-16(14)17/h2-6,11-13,33H,1,7-10H2,(H2,28,29,30)
InChIKeyAZBXXXMVYQFZAH-UHFFFAOYSA-N
XLogP4.36
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.93
LogP ≤ 54.36
H-Bond Donors ≤ 52
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 1-[4-[2-amino-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[2-amino-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 122601999) is 1-[4-[2-amino-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[2-amino-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[2-amino-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(N)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[2-amino-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is AZBXXXMVYQFZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN5O2/c1-2-20(34)31-7-9-32(10-8-31)24-18-13-19(26)21(22(27)23(18)29-25(28)30-24)17-12-15(33)11-14-5-3-4-6-16(14)17/h2-6,11-13,33H,1,7-10H2,(H2,28,29,30).
What are the key properties of 1-[4-[2-amino-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[2-amino-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 477.93 g/mol, XLogP of 4.36, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-amino-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 122601999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).