3-[3-[2-[2-chloro-4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide

C29H28ClFN6O — CID 154515134

IUPAC3-[3-[2-[2-chloro-4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide
SMILESNC(=O)C=Cc1cccc(-c2cccc3cnc(Nc4ccc(N5CCN(CCF)CC5)cc4Cl)nc23)c1
InChIInChI=1S/C29H28ClFN6O/c30-25-18-23(37-15-13-36(12-11-31)14-16-37)8-9-26(25)34-29-33-19-22-5-2-6-24(28(22)35-29)21-4-1-3-20(17-21)7-10-27(32)38/h1-10,17-19H,11-16H2,(H2,32,38)(H,33,34,35)
InChIKeyIAYCRMLIPIGTJD-UHFFFAOYSA-N
MW531.04 g/mol
LogP5.28
Rot. Bonds8

About 3-[3-[2-[2-chloro-4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide

3-[3-[2-[2-chloro-4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide (PubChem CID 154515134) has the molecular formula C29H28ClFN6O and a molecular weight of 531.04 g/mol. Its IUPAC name is 3-[3-[2-[2-chloro-4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name3-[3-[2-[2-chloro-4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide
PubChem CID154515134
Molecular FormulaC29H28ClFN6O
Molecular Weight531.04 g/mol
Exact Mass530.20
IUPAC Name3-[3-[2-[2-chloro-4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide
SMILESNC(=O)C=Cc1cccc(-c2cccc3cnc(Nc4ccc(N5CCN(CCF)CC5)cc4Cl)nc23)c1
InChIInChI=1S/C29H28ClFN6O/c30-25-18-23(37-15-13-36(12-11-31)14-16-37)8-9-26(25)34-29-33-19-22-5-2-6-24(28(22)35-29)21-4-1-3-20(17-21)7-10-27(32)38/h1-10,17-19H,11-16H2,(H2,32,38)(H,33,34,35)
InChIKeyIAYCRMLIPIGTJD-UHFFFAOYSA-N
XLogP5.28
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.04
LogP ≤ 55.28
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 3-[3-[2-[2-chloro-4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide?
The IUPAC name of 3-[3-[2-[2-chloro-4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide (CID 154515134) is 3-[3-[2-[2-chloro-4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide.
What is the SMILES notation for 3-[3-[2-[2-chloro-4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide?
The canonical SMILES for 3-[3-[2-[2-chloro-4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide is NC(=O)C=Cc1cccc(-c2cccc3cnc(Nc4ccc(N5CCN(CCF)CC5)cc4Cl)nc23)c1.
What is the InChIKey of 3-[3-[2-[2-chloro-4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide?
The InChIKey is IAYCRMLIPIGTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClFN6O/c30-25-18-23(37-15-13-36(12-11-31)14-16-37)8-9-26(25)34-29-33-19-22-5-2-6-24(28(22)35-29)21-4-1-3-20(17-21)7-10-27(32)38/h1-10,17-19H,11-16H2,(H2,32,38)(H,33,34,35).
What are the key properties of 3-[3-[2-[2-chloro-4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide?
3-[3-[2-[2-chloro-4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide has a molecular weight of 531.04 g/mol, XLogP of 5.28, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[2-chloro-4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 154515134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).