6-chloro-7-(5-methyl-1H-indazol-4-yl)-1-(2-propan-2-ylphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one

C32H31ClN6O2 — CID 135148667

IUPAC6-chloro-7-(5-methyl-1H-indazol-4-yl)-1-(2-propan-2-ylphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(C)C)c3cc(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1
InChIInChI=1S/C32H31ClN6O2/c1-5-29(40)37-12-14-38(15-13-37)31-23-16-25(33)22(30-20(4)10-11-26-24(30)18-34-36-26)17-28(23)39(32(41)35-31)27-9-7-6-8-21(27)19(2)3/h5-11,16-19H,1,12-15H2,2-4H3,(H,34,36)
InChIKeyDHFYUSPJOYBCIF-UHFFFAOYSA-N
MW567.09 g/mol
LogP5.85
Rot. Bonds5

About 6-chloro-7-(5-methyl-1H-indazol-4-yl)-1-(2-propan-2-ylphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one

6-chloro-7-(5-methyl-1H-indazol-4-yl)-1-(2-propan-2-ylphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one (PubChem CID 135148667) has the molecular formula C32H31ClN6O2 and a molecular weight of 567.09 g/mol. Its IUPAC name is 6-chloro-7-(5-methyl-1H-indazol-4-yl)-1-(2-propan-2-ylphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one.

Molecular Properties

Compound Name6-chloro-7-(5-methyl-1H-indazol-4-yl)-1-(2-propan-2-ylphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one
PubChem CID135148667
Molecular FormulaC32H31ClN6O2
Molecular Weight567.09 g/mol
Exact Mass566.22
IUPAC Name6-chloro-7-(5-methyl-1H-indazol-4-yl)-1-(2-propan-2-ylphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(C)C)c3cc(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1
InChIInChI=1S/C32H31ClN6O2/c1-5-29(40)37-12-14-38(15-13-37)31-23-16-25(33)22(30-20(4)10-11-26-24(30)18-34-36-26)17-28(23)39(32(41)35-31)27-9-7-6-8-21(27)19(2)3/h5-11,16-19H,1,12-15H2,2-4H3,(H,34,36)
InChIKeyDHFYUSPJOYBCIF-UHFFFAOYSA-N
XLogP5.85
TPSA87.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.09
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-chloro-7-(5-methyl-1H-indazol-4-yl)-1-(2-propan-2-ylphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-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 6-chloro-7-(5-methyl-1H-indazol-4-yl)-1-(2-propan-2-ylphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one?
The IUPAC name of 6-chloro-7-(5-methyl-1H-indazol-4-yl)-1-(2-propan-2-ylphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one (CID 135148667) is 6-chloro-7-(5-methyl-1H-indazol-4-yl)-1-(2-propan-2-ylphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one.
What is the SMILES notation for 6-chloro-7-(5-methyl-1H-indazol-4-yl)-1-(2-propan-2-ylphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one?
The canonical SMILES for 6-chloro-7-(5-methyl-1H-indazol-4-yl)-1-(2-propan-2-ylphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(C)C)c3cc(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1.
What is the InChIKey of 6-chloro-7-(5-methyl-1H-indazol-4-yl)-1-(2-propan-2-ylphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one?
The InChIKey is DHFYUSPJOYBCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClN6O2/c1-5-29(40)37-12-14-38(15-13-37)31-23-16-25(33)22(30-20(4)10-11-26-24(30)18-34-36-26)17-28(23)39(32(41)35-31)27-9-7-6-8-21(27)19(2)3/h5-11,16-19H,1,12-15H2,2-4H3,(H,34,36).
What are the key properties of 6-chloro-7-(5-methyl-1H-indazol-4-yl)-1-(2-propan-2-ylphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one?
6-chloro-7-(5-methyl-1H-indazol-4-yl)-1-(2-propan-2-ylphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one has a molecular weight of 567.09 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(5-methyl-1H-indazol-4-yl)-1-(2-propan-2-ylphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one is sourced from PubChem (CID 135148667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).