1-[4-[6-chloro-8-fluoro-2-[2-(1-methylimidazol-2-yl)ethoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C29H28ClFN8O2 — CID 118019179

IUPAC1-[4-[6-chloro-8-fluoro-2-[2-(1-methylimidazol-2-yl)ethoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OCCc3nccn3C)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1
InChIInChI=1S/C29H28ClFN8O2/c1-4-23(40)38-10-12-39(13-11-38)28-18-15-20(30)25(24-17(2)5-6-21-19(24)16-33-36-21)26(31)27(18)34-29(35-28)41-14-7-22-32-8-9-37(22)3/h4-6,8-9,15-16H,1,7,10-14H2,2-3H3,(H,33,36)
InChIKeySLABMIBTCWCFQY-UHFFFAOYSA-N
MW575.05 g/mol
LogP4.46
Rot. Bonds7

About 1-[4-[6-chloro-8-fluoro-2-[2-(1-methylimidazol-2-yl)ethoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[6-chloro-8-fluoro-2-[2-(1-methylimidazol-2-yl)ethoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 118019179) has the molecular formula C29H28ClFN8O2 and a molecular weight of 575.05 g/mol. Its IUPAC name is 1-[4-[6-chloro-8-fluoro-2-[2-(1-methylimidazol-2-yl)ethoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[6-chloro-8-fluoro-2-[2-(1-methylimidazol-2-yl)ethoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID118019179
Molecular FormulaC29H28ClFN8O2
Molecular Weight575.05 g/mol
Exact Mass574.20
IUPAC Name1-[4-[6-chloro-8-fluoro-2-[2-(1-methylimidazol-2-yl)ethoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OCCc3nccn3C)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1
InChIInChI=1S/C29H28ClFN8O2/c1-4-23(40)38-10-12-39(13-11-38)28-18-15-20(30)25(24-17(2)5-6-21-19(24)16-33-36-21)26(31)27(18)34-29(35-28)41-14-7-22-32-8-9-37(22)3/h4-6,8-9,15-16H,1,7,10-14H2,2-3H3,(H,33,36)
InChIKeySLABMIBTCWCFQY-UHFFFAOYSA-N
XLogP4.46
TPSA105.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.05
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-2-[2-(1-methylimidazol-2-yl)ethoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[6-chloro-8-fluoro-2-[2-(1-methylimidazol-2-yl)ethoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 118019179) is 1-[4-[6-chloro-8-fluoro-2-[2-(1-methylimidazol-2-yl)ethoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[6-chloro-8-fluoro-2-[2-(1-methylimidazol-2-yl)ethoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[6-chloro-8-fluoro-2-[2-(1-methylimidazol-2-yl)ethoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OCCc3nccn3C)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[6-chloro-8-fluoro-2-[2-(1-methylimidazol-2-yl)ethoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is SLABMIBTCWCFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClFN8O2/c1-4-23(40)38-10-12-39(13-11-38)28-18-15-20(30)25(24-17(2)5-6-21-19(24)16-33-36-21)26(31)27(18)34-29(35-28)41-14-7-22-32-8-9-37(22)3/h4-6,8-9,15-16H,1,7,10-14H2,2-3H3,(H,33,36).
What are the key properties of 1-[4-[6-chloro-8-fluoro-2-[2-(1-methylimidazol-2-yl)ethoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[6-chloro-8-fluoro-2-[2-(1-methylimidazol-2-yl)ethoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 575.05 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-chloro-8-fluoro-2-[2-(1-methylimidazol-2-yl)ethoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 118019179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).