1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[(1-pyrimidin-2-ylazetidin-3-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C31H29ClFN9O2 — CID 122602050

IUPAC1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[(1-pyrimidin-2-ylazetidin-3-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OCC3CN(c4ncccn4)C3)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1
InChIInChI=1S/C31H29ClFN9O2/c1-3-24(43)40-9-11-41(12-10-40)29-20-13-22(32)26(25-18(2)5-6-23-21(25)14-36-39-23)27(33)28(20)37-31(38-29)44-17-19-15-42(16-19)30-34-7-4-8-35-30/h3-8,13-14,19H,1,9-12,15-17H2,2H3,(H,36,39)
InChIKeySEBWOWYOOFKPLF-UHFFFAOYSA-N
MW614.09 g/mol
LogP4.41
Rot. Bonds7

About 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[(1-pyrimidin-2-ylazetidin-3-yl)methoxy]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-[(1-pyrimidin-2-ylazetidin-3-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 122602050) has the molecular formula C31H29ClFN9O2 and a molecular weight of 614.09 g/mol. Its IUPAC name is 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[(1-pyrimidin-2-ylazetidin-3-yl)methoxy]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-[(1-pyrimidin-2-ylazetidin-3-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID122602050
Molecular FormulaC31H29ClFN9O2
Molecular Weight614.09 g/mol
Exact Mass613.21
IUPAC Name1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[(1-pyrimidin-2-ylazetidin-3-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OCC3CN(c4ncccn4)C3)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1
InChIInChI=1S/C31H29ClFN9O2/c1-3-24(43)40-9-11-41(12-10-40)29-20-13-22(32)26(25-18(2)5-6-23-21(25)14-36-39-23)27(33)28(20)37-31(38-29)44-17-19-15-42(16-19)30-34-7-4-8-35-30/h3-8,13-14,19H,1,9-12,15-17H2,2H3,(H,36,39)
InChIKeySEBWOWYOOFKPLF-UHFFFAOYSA-N
XLogP4.41
TPSA116.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.09
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[(1-pyrimidin-2-ylazetidin-3-yl)methoxy]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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[(1-pyrimidin-2-ylazetidin-3-yl)methoxy]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-[(1-pyrimidin-2-ylazetidin-3-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 122602050) is 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[(1-pyrimidin-2-ylazetidin-3-yl)methoxy]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-[(1-pyrimidin-2-ylazetidin-3-yl)methoxy]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-[(1-pyrimidin-2-ylazetidin-3-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OCC3CN(c4ncccn4)C3)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-[(1-pyrimidin-2-ylazetidin-3-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is SEBWOWYOOFKPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClFN9O2/c1-3-24(43)40-9-11-41(12-10-40)29-20-13-22(32)26(25-18(2)5-6-23-21(25)14-36-39-23)27(33)28(20)37-31(38-29)44-17-19-15-42(16-19)30-34-7-4-8-35-30/h3-8,13-14,19H,1,9-12,15-17H2,2H3,(H,36,39).
What are the key properties of 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[(1-pyrimidin-2-ylazetidin-3-yl)methoxy]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-[(1-pyrimidin-2-ylazetidin-3-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 614.09 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 9 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-[(1-pyrimidin-2-ylazetidin-3-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 122602050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).