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

C30H34ClFN8O2 — CID 118019135

IUPAC1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OCCN3CCN(C)CC3)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1
InChIInChI=1S/C30H34ClFN8O2/c1-4-24(41)39-11-13-40(14-12-39)29-20-17-22(31)26(25-19(2)5-6-23-21(25)18-33-36-23)27(32)28(20)34-30(35-29)42-16-15-38-9-7-37(3)8-10-38/h4-6,17-18H,1,7-16H2,2-3H3,(H,33,36)
InChIKeyYKSFNPHAFKOVIT-UHFFFAOYSA-N
MW593.11 g/mol
LogP3.73
Rot. Bonds7

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

1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 118019135) has the molecular formula C30H34ClFN8O2 and a molecular weight of 593.11 g/mol. Its IUPAC name is 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID118019135
Molecular FormulaC30H34ClFN8O2
Molecular Weight593.11 g/mol
Exact Mass592.25
IUPAC Name1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OCCN3CCN(C)CC3)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1
InChIInChI=1S/C30H34ClFN8O2/c1-4-24(41)39-11-13-40(14-12-39)29-20-17-22(31)26(25-19(2)5-6-23-21(25)18-33-36-23)27(32)28(20)34-30(35-29)42-16-15-38-9-7-37(3)8-10-38/h4-6,17-18H,1,7-16H2,2-3H3,(H,33,36)
InChIKeyYKSFNPHAFKOVIT-UHFFFAOYSA-N
XLogP3.73
TPSA93.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.11
LogP ≤ 53.73
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-7-(5-methyl-1H-indazol-4-yl)-2-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 118019135) is 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OCCN3CCN(C)CC3)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is YKSFNPHAFKOVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClFN8O2/c1-4-24(41)39-11-13-40(14-12-39)29-20-17-22(31)26(25-19(2)5-6-23-21(25)18-33-36-23)27(32)28(20)34-30(35-29)42-16-15-38-9-7-37(3)8-10-38/h4-6,17-18H,1,7-16H2,2-3H3,(H,33,36).
What are the key properties of 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 593.11 g/mol, XLogP of 3.73, 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-7-(5-methyl-1H-indazol-4-yl)-2-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 118019135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).