(E)-2-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carbonyl]-3-pyridin-2-ylprop-2-enenitrile

C27H19ClF2N6O2 — CID 136950956

IUPAC(E)-2-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carbonyl]-3-pyridin-2-ylprop-2-enenitrile
SMILESN#C/C(=C\c1ccccn1)C(=O)N1CCN(c2ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C27H19ClF2N6O2/c28-19-13-18-25(24(30)22(19)23-20(29)5-3-6-21(23)37)33-15-34-26(18)35-8-10-36(11-9-35)27(38)16(14-31)12-17-4-1-2-7-32-17/h1-7,12-13,15,37H,8-11H2/b16-12+
InChIKeyHDHVYWZGKMVUEE-FOWTUZBSSA-N
MW532.94 g/mol
LogP4.58
Rot. Bonds4

About (E)-2-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carbonyl]-3-pyridin-2-ylprop-2-enenitrile

(E)-2-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carbonyl]-3-pyridin-2-ylprop-2-enenitrile (PubChem CID 136950956) has the molecular formula C27H19ClF2N6O2 and a molecular weight of 532.94 g/mol. Its IUPAC name is (E)-2-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carbonyl]-3-pyridin-2-ylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carbonyl]-3-pyridin-2-ylprop-2-enenitrile
PubChem CID136950956
Molecular FormulaC27H19ClF2N6O2
Molecular Weight532.94 g/mol
Exact Mass532.12
IUPAC Name(E)-2-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carbonyl]-3-pyridin-2-ylprop-2-enenitrile
SMILESN#C/C(=C\c1ccccn1)C(=O)N1CCN(c2ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C27H19ClF2N6O2/c28-19-13-18-25(24(30)22(19)23-20(29)5-3-6-21(23)37)33-15-34-26(18)35-8-10-36(11-9-35)27(38)16(14-31)12-17-4-1-2-7-32-17/h1-7,12-13,15,37H,8-11H2/b16-12+
InChIKeyHDHVYWZGKMVUEE-FOWTUZBSSA-N
XLogP4.58
TPSA106.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.94
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carbonyl]-3-pyridin-2-ylprop-2-enenitrile?
The IUPAC name of (E)-2-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carbonyl]-3-pyridin-2-ylprop-2-enenitrile (CID 136950956) is (E)-2-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carbonyl]-3-pyridin-2-ylprop-2-enenitrile.
What is the SMILES notation for (E)-2-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carbonyl]-3-pyridin-2-ylprop-2-enenitrile?
The canonical SMILES for (E)-2-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carbonyl]-3-pyridin-2-ylprop-2-enenitrile is N#C/C(=C\c1ccccn1)C(=O)N1CCN(c2ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.
What is the InChIKey of (E)-2-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carbonyl]-3-pyridin-2-ylprop-2-enenitrile?
The InChIKey is HDHVYWZGKMVUEE-FOWTUZBSSA-N. The full InChI is InChI=1S/C27H19ClF2N6O2/c28-19-13-18-25(24(30)22(19)23-20(29)5-3-6-21(23)37)33-15-34-26(18)35-8-10-36(11-9-35)27(38)16(14-31)12-17-4-1-2-7-32-17/h1-7,12-13,15,37H,8-11H2/b16-12+.
What are the key properties of (E)-2-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carbonyl]-3-pyridin-2-ylprop-2-enenitrile?
(E)-2-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carbonyl]-3-pyridin-2-ylprop-2-enenitrile has a molecular weight of 532.94 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carbonyl]-3-pyridin-2-ylprop-2-enenitrile is sourced from PubChem (CID 136950956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).