6-chloro-7-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinazolin-2-one

C26H29ClN4O2 — CID 159119244

IUPAC6-chloro-7-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinazolin-2-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(C)C)c3cc(C)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C26H29ClN4O2/c1-6-24(32)29-11-12-30(18(5)15-29)25-20-14-21(27)17(4)13-23(20)31(26(33)28-25)22-10-8-7-9-19(22)16(2)3/h6-10,13-14,16,18H,1,11-12,15H2,2-5H3/t18-/m0/s1
InChIKeyAAAFUDABESCCQV-SFHVURJKSA-N
MW465.00 g/mol
LogP4.69
Rot. Bonds4

About 6-chloro-7-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinazolin-2-one

6-chloro-7-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinazolin-2-one (PubChem CID 159119244) has the molecular formula C26H29ClN4O2 and a molecular weight of 465.00 g/mol. Its IUPAC name is 6-chloro-7-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinazolin-2-one.

Molecular Properties

Compound Name6-chloro-7-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinazolin-2-one
PubChem CID159119244
Molecular FormulaC26H29ClN4O2
Molecular Weight465.00 g/mol
Exact Mass464.20
IUPAC Name6-chloro-7-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinazolin-2-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(C)C)c3cc(C)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C26H29ClN4O2/c1-6-24(32)29-11-12-30(18(5)15-29)25-20-14-21(27)17(4)13-23(20)31(26(33)28-25)22-10-8-7-9-19(22)16(2)3/h6-10,13-14,16,18H,1,11-12,15H2,2-5H3/t18-/m0/s1
InChIKeyAAAFUDABESCCQV-SFHVURJKSA-N
XLogP4.69
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.00
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-7-(1,3-dimethylpyrrol-2-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one
CID 157239095
6-chloro-7-(3-fluoro-5-methyl-2-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one
CID 157273731
6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)-7-(1H-pyrrol-2-yl)pyrido[2,3-d]pyrimidin-2-one
CID 146234956
6-chloro-7-(3-fluorophenoxy)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one
CID 146254503
6-chloro-7-(3-fluoro-2-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one
CID 146254340
6-chloro-7-(2-chloro-5-methoxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one
CID 146254341
6-chloro-7-[2-(difluoromethoxy)phenyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one
CID 146235049
6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-[2-(1-hydroxyethyl)phenyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 170168176
6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-[2-(1-hydroxyethyl)phenyl]-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one
CID 146254395
7-chloro-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one;(2-chloro-6-hydroxyphenyl)boronic acid;7-(2-chloro-6-hydroxyphenyl)-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one
CID 157484104
6-chloro-7-(2-chlorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propylphenyl)quinazolin-2-one
CID 135148888
6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)-7-(2,4,5-trimethylphenyl)quinoline-3-carbonitrile
CID 167016505

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinazolin-2-one?
The IUPAC name of 6-chloro-7-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinazolin-2-one (CID 159119244) is 6-chloro-7-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinazolin-2-one.
What is the SMILES notation for 6-chloro-7-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinazolin-2-one?
The canonical SMILES for 6-chloro-7-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinazolin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(C)C)c3cc(C)c(Cl)cc23)[C@@H](C)C1.
What is the InChIKey of 6-chloro-7-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinazolin-2-one?
The InChIKey is AAAFUDABESCCQV-SFHVURJKSA-N. The full InChI is InChI=1S/C26H29ClN4O2/c1-6-24(32)29-11-12-30(18(5)15-29)25-20-14-21(27)17(4)13-23(20)31(26(33)28-25)22-10-8-7-9-19(22)16(2)3/h6-10,13-14,16,18H,1,11-12,15H2,2-5H3/t18-/m0/s1.
What are the key properties of 6-chloro-7-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinazolin-2-one?
6-chloro-7-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinazolin-2-one has a molecular weight of 465.00 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinazolin-2-one is sourced from PubChem (CID 159119244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).