1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1H-pyrrol-3-yloxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C25H20ClF2N5O3 — CID 137082462

IUPAC1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1H-pyrrol-3-yloxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(Oc3cc[nH]c3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C25H20ClF2N5O3/c1-2-19(35)32-8-10-33(11-9-32)24-15-12-16(26)20(21-17(27)4-3-5-18(21)34)22(28)23(15)30-25(31-24)36-14-6-7-29-13-14/h2-7,12-13,29,34H,1,8-11H2
InChIKeyPGBDCSNLOQDGEW-UHFFFAOYSA-N
MW511.92 g/mol
LogP4.89
Rot. Bonds5

About 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1H-pyrrol-3-yloxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1H-pyrrol-3-yloxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 137082462) has the molecular formula C25H20ClF2N5O3 and a molecular weight of 511.92 g/mol. Its IUPAC name is 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1H-pyrrol-3-yloxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1H-pyrrol-3-yloxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID137082462
Molecular FormulaC25H20ClF2N5O3
Molecular Weight511.92 g/mol
Exact Mass511.12
IUPAC Name1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1H-pyrrol-3-yloxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(Oc3cc[nH]c3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C25H20ClF2N5O3/c1-2-19(35)32-8-10-33(11-9-32)24-15-12-16(26)20(21-17(27)4-3-5-18(21)34)22(28)23(15)30-25(31-24)36-14-6-7-29-13-14/h2-7,12-13,29,34H,1,8-11H2
InChIKeyPGBDCSNLOQDGEW-UHFFFAOYSA-N
XLogP4.89
TPSA94.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.92
LogP ≤ 54.89
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-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1H-pyrrol-3-yloxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1H-pyrrol-3-yloxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 137082462) is 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1H-pyrrol-3-yloxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1H-pyrrol-3-yloxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1H-pyrrol-3-yloxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(Oc3cc[nH]c3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1H-pyrrol-3-yloxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is PGBDCSNLOQDGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF2N5O3/c1-2-19(35)32-8-10-33(11-9-32)24-15-12-16(26)20(21-17(27)4-3-5-18(21)34)22(28)23(15)30-25(31-24)36-14-6-7-29-13-14/h2-7,12-13,29,34H,1,8-11H2.
What are the key properties of 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1H-pyrrol-3-yloxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1H-pyrrol-3-yloxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 511.92 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1H-pyrrol-3-yloxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 137082462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).