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

C26H21ClFN5O3 — CID 118009636

IUPAC6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazoline-2-carboxamide
SMILESC=CC(=O)N1CCN(c2nc(C(N)=O)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1
InChIInChI=1S/C26H21ClFN5O3/c1-2-20(35)32-7-9-33(10-8-32)26-18-13-19(27)21(22(28)23(18)30-25(31-26)24(29)36)17-12-15(34)11-14-5-3-4-6-16(14)17/h2-6,11-13,34H,1,7-10H2,(H2,29,36)
InChIKeyHHSQMOAYJHKNQV-UHFFFAOYSA-N
MW505.94 g/mol
LogP3.88
Rot. Bonds4

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

6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazoline-2-carboxamide (PubChem CID 118009636) has the molecular formula C26H21ClFN5O3 and a molecular weight of 505.94 g/mol. Its IUPAC name is 6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazoline-2-carboxamide.

Molecular Properties

Compound Name6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazoline-2-carboxamide
PubChem CID118009636
Molecular FormulaC26H21ClFN5O3
Molecular Weight505.94 g/mol
Exact Mass505.13
IUPAC Name6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazoline-2-carboxamide
SMILESC=CC(=O)N1CCN(c2nc(C(N)=O)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1
InChIInChI=1S/C26H21ClFN5O3/c1-2-20(35)32-7-9-33(10-8-32)26-18-13-19(27)21(22(28)23(18)30-25(31-26)24(29)36)17-12-15(34)11-14-5-3-4-6-16(14)17/h2-6,11-13,34H,1,7-10H2,(H2,29,36)
InChIKeyHHSQMOAYJHKNQV-UHFFFAOYSA-N
XLogP3.88
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.94
LogP ≤ 53.88
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 6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazoline-2-carboxamide?
The IUPAC name of 6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazoline-2-carboxamide (CID 118009636) is 6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazoline-2-carboxamide.
What is the SMILES notation for 6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazoline-2-carboxamide?
The canonical SMILES for 6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazoline-2-carboxamide is C=CC(=O)N1CCN(c2nc(C(N)=O)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-carboxamide?
The InChIKey is HHSQMOAYJHKNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClFN5O3/c1-2-20(35)32-7-9-33(10-8-32)26-18-13-19(27)21(22(28)23(18)30-25(31-26)24(29)36)17-12-15(34)11-14-5-3-4-6-16(14)17/h2-6,11-13,34H,1,7-10H2,(H2,29,36).
What are the key properties of 6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazoline-2-carboxamide?
6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazoline-2-carboxamide has a molecular weight of 505.94 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 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-carboxamide is sourced from PubChem (CID 118009636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).