[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-(1H-pyrazol-5-yl)methanone

C26H20ClFN6O2 — CID 135188366

IUPAC[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-(1H-pyrazol-5-yl)methanone
SMILESO=C(c1ccn[nH]1)N1CCN(c2ncnc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1
InChIInChI=1S/C26H20ClFN6O2/c27-20-13-19-24(23(28)22(20)18-12-16(35)11-15-3-1-2-4-17(15)18)29-14-30-25(19)33-7-9-34(10-8-33)26(36)21-5-6-31-32-21/h1-6,11-14,35H,7-10H2,(H,31,32)
InChIKeyBBMWRASWYKLWBB-UHFFFAOYSA-N
MW502.94 g/mol
LogP4.63
Rot. Bonds3

About [4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-(1H-pyrazol-5-yl)methanone

[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-(1H-pyrazol-5-yl)methanone (PubChem CID 135188366) has the molecular formula C26H20ClFN6O2 and a molecular weight of 502.94 g/mol. Its IUPAC name is [4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-(1H-pyrazol-5-yl)methanone.

Molecular Properties

Compound Name[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-(1H-pyrazol-5-yl)methanone
PubChem CID135188366
Molecular FormulaC26H20ClFN6O2
Molecular Weight502.94 g/mol
Exact Mass502.13
IUPAC Name[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-(1H-pyrazol-5-yl)methanone
SMILESO=C(c1ccn[nH]1)N1CCN(c2ncnc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1
InChIInChI=1S/C26H20ClFN6O2/c27-20-13-19-24(23(28)22(20)18-12-16(35)11-15-3-1-2-4-17(15)18)29-14-30-25(19)33-7-9-34(10-8-33)26(36)21-5-6-31-32-21/h1-6,11-14,35H,7-10H2,(H,31,32)
InChIKeyBBMWRASWYKLWBB-UHFFFAOYSA-N
XLogP4.63
TPSA98.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.94
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

KRAS(G12C) inhibitor 1
CID 118019082
4-(4-Acryloylpiperazin-1-yl)-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazoline-2-carboxamide
CID 118009636
(E)-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one
CID 118019032
(E)-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 118019054
(E)-4-amino-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one
CID 118019058
1-[4-[6-Chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-3-yl)amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118019133
1-[4-[6-Chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2-[(dimethylamino)methyl]piperazin-1-yl]prop-2-en-1-one
CID 118019148
1-[4-[6-Chloro-2-[(1-ethylpyrrolidin-3-yl)amino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118328463
(E)-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2-methylpiperazin-1-yl]but-2-en-1-one
CID 118971981
1-[4-[6-Chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 121406142
1-[(3R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 122601917
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

Frequently Asked Questions

What is the IUPAC name of [4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-(1H-pyrazol-5-yl)methanone?
The IUPAC name of [4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-(1H-pyrazol-5-yl)methanone (CID 135188366) is [4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-(1H-pyrazol-5-yl)methanone.
What is the SMILES notation for [4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-(1H-pyrazol-5-yl)methanone?
The canonical SMILES for [4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-(1H-pyrazol-5-yl)methanone is O=C(c1ccn[nH]1)N1CCN(c2ncnc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1.
What is the InChIKey of [4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-(1H-pyrazol-5-yl)methanone?
The InChIKey is BBMWRASWYKLWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClFN6O2/c27-20-13-19-24(23(28)22(20)18-12-16(35)11-15-3-1-2-4-17(15)18)29-14-30-25(19)33-7-9-34(10-8-33)26(36)21-5-6-31-32-21/h1-6,11-14,35H,7-10H2,(H,31,32).
What are the key properties of [4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-(1H-pyrazol-5-yl)methanone?
[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-(1H-pyrazol-5-yl)methanone has a molecular weight of 502.94 g/mol, XLogP of 4.63, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-(1H-pyrazol-5-yl)methanone is sourced from PubChem (CID 135188366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).