2-chloro-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C32H32Cl2FN5O3 — CID 122606488

IUPAC2-chloro-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=C(Cl)C(=O)N1CCN(c2nc(OCCN3CCCCC3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1
InChIInChI=1S/C32H32Cl2FN5O3/c1-20(33)31(42)40-13-11-39(12-14-40)30-25-19-26(34)27(24-18-22(41)17-21-7-3-4-8-23(21)24)28(35)29(25)36-32(37-30)43-16-15-38-9-5-2-6-10-38/h3-4,7-8,17-19,41H,1-2,5-6,9-16H2
InChIKeyTYFFEJPXXXFQDS-UHFFFAOYSA-N
MW624.54 g/mol
LogP6.21
Rot. Bonds7

About 2-chloro-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

2-chloro-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 122606488) has the molecular formula C32H32Cl2FN5O3 and a molecular weight of 624.54 g/mol. Its IUPAC name is 2-chloro-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name2-chloro-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID122606488
Molecular FormulaC32H32Cl2FN5O3
Molecular Weight624.54 g/mol
Exact Mass623.19
IUPAC Name2-chloro-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=C(Cl)C(=O)N1CCN(c2nc(OCCN3CCCCC3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1
InChIInChI=1S/C32H32Cl2FN5O3/c1-20(33)31(42)40-13-11-39(12-14-40)30-25-19-26(34)27(24-18-22(41)17-21-7-3-4-8-23(21)24)28(35)29(25)36-32(37-30)43-16-15-38-9-5-2-6-10-38/h3-4,7-8,17-19,41H,1-2,5-6,9-16H2
InChIKeyTYFFEJPXXXFQDS-UHFFFAOYSA-N
XLogP6.21
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.54
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-chloro-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 146179315
CID 146179315
CID 163495302
CID 163495302
CID 163747749
CID 163747749
CID 156405032
CID 156405032
CID 168009944
CID 168009944
CID 137082313
CID 137082313
CID 137082385
CID 137082385
CID 137242649
CID 137242649
CID 118019082
CID 118019082
CID 131965235
CID 131965235
CID 165123713
CID 165123713
CID 171767101
CID 171767101

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 2-chloro-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 122606488) is 2-chloro-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 2-chloro-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 2-chloro-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=C(Cl)C(=O)N1CCN(c2nc(OCCN3CCCCC3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1.
What is the InChIKey of 2-chloro-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is TYFFEJPXXXFQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32Cl2FN5O3/c1-20(33)31(42)40-13-11-39(12-14-40)30-25-19-26(34)27(24-18-22(41)17-21-7-3-4-8-23(21)24)28(35)29(25)36-32(37-30)43-16-15-38-9-5-2-6-10-38/h3-4,7-8,17-19,41H,1-2,5-6,9-16H2.
What are the key properties of 2-chloro-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
2-chloro-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 624.54 g/mol, XLogP of 6.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 122606488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).