1-[(2R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[[methyl(pyrimidin-2-ylmethyl)amino]methyl]quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one

C29H28ClF2N7O2 — CID 137242704

IUPAC1-[(2R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[[methyl(pyrimidin-2-ylmethyl)amino]methyl]quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(CN(C)Cc3ncccn3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C29H28ClF2N7O2/c1-4-24(41)39-12-11-38(14-17(39)2)29-18-13-19(30)25(26-20(31)7-5-8-21(26)40)27(32)28(18)35-23(36-29)16-37(3)15-22-33-9-6-10-34-22/h4-10,13,17,40H,1,11-12,14-16H2,2-3H3/t17-/m1/s1
InChIKeyZVHMHDHVAHIRJN-QGZVFWFLSA-N
MW580.04 g/mol
LogP4.58
Rot. Bonds7

About 1-[(2R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[[methyl(pyrimidin-2-ylmethyl)amino]methyl]quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one

1-[(2R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[[methyl(pyrimidin-2-ylmethyl)amino]methyl]quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 137242704) has the molecular formula C29H28ClF2N7O2 and a molecular weight of 580.04 g/mol. Its IUPAC name is 1-[(2R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[[methyl(pyrimidin-2-ylmethyl)amino]methyl]quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[[methyl(pyrimidin-2-ylmethyl)amino]methyl]quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one
PubChem CID137242704
Molecular FormulaC29H28ClF2N7O2
Molecular Weight580.04 g/mol
Exact Mass579.20
IUPAC Name1-[(2R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[[methyl(pyrimidin-2-ylmethyl)amino]methyl]quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(CN(C)Cc3ncccn3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C29H28ClF2N7O2/c1-4-24(41)39-12-11-38(14-17(39)2)29-18-13-19(30)25(26-20(31)7-5-8-21(26)40)27(32)28(18)35-23(36-29)16-37(3)15-22-33-9-6-10-34-22/h4-10,13,17,40H,1,11-12,14-16H2,2-3H3/t17-/m1/s1
InChIKeyZVHMHDHVAHIRJN-QGZVFWFLSA-N
XLogP4.58
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.04
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[(2R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[[methyl(pyrimidin-2-ylmethyl)amino]methyl]quinazolin-4-yl]-2-methylpiperazin-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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[[methyl(pyrimidin-2-ylmethyl)amino]methyl]quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[[methyl(pyrimidin-2-ylmethyl)amino]methyl]quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one (CID 137242704) is 1-[(2R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[[methyl(pyrimidin-2-ylmethyl)amino]methyl]quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[[methyl(pyrimidin-2-ylmethyl)amino]methyl]quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[[methyl(pyrimidin-2-ylmethyl)amino]methyl]quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(CN(C)Cc3ncccn3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)C[C@H]1C.
What is the InChIKey of 1-[(2R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[[methyl(pyrimidin-2-ylmethyl)amino]methyl]quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is ZVHMHDHVAHIRJN-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H28ClF2N7O2/c1-4-24(41)39-12-11-38(14-17(39)2)29-18-13-19(30)25(26-20(31)7-5-8-21(26)40)27(32)28(18)35-23(36-29)16-37(3)15-22-33-9-6-10-34-22/h4-10,13,17,40H,1,11-12,14-16H2,2-3H3/t17-/m1/s1.
What are the key properties of 1-[(2R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[[methyl(pyrimidin-2-ylmethyl)amino]methyl]quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one?
1-[(2R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[[methyl(pyrimidin-2-ylmethyl)amino]methyl]quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 580.04 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[[methyl(pyrimidin-2-ylmethyl)amino]methyl]quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 137242704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).