6-chloro-7-[2-(2,2-dideuterioethenyl)phenyl]-1-[2,4-di(propan-2-yl)-3-pyridinyl]-4-[(2S,6S)-4-(2-fluoroprop-2-enoyl)-2,6-dimethylpiperazin-1-yl]quinazolin-2-one

C36H39ClFN5O2 — CID 168724799

IUPAC6-chloro-7-[2-(2,2-dideuterioethenyl)phenyl]-1-[2,4-di(propan-2-yl)-3-pyridinyl]-4-[(2S,6S)-4-(2-fluoroprop-2-enoyl)-2,6-dimethylpiperazin-1-yl]quinazolin-2-one
SMILES[2H]C([2H])=Cc1ccccc1-c1cc2c(cc1Cl)c(N1[C@@H](C)CN(C(=O)C(=C)F)C[C@@H]1C)nc(=O)n2-c1c(C(C)C)ccnc1C(C)C
InChIInChI=1S/C36H39ClFN5O2/c1-9-25-12-10-11-13-27(25)28-17-31-29(16-30(28)37)34(42-22(6)18-41(19-23(42)7)35(44)24(8)38)40-36(45)43(31)33-26(20(2)3)14-15-39-32(33)21(4)5/h9-17,20-23H,1,8,18-19H2,2-7H3/t22-,23-/m0/s1/i1D2
InChIKeyKTBQCEJYNMFQEV-OLAASXQQSA-N
MW630.20 g/mol
LogP7.90
Rot. Bonds7

About 6-chloro-7-[2-(2,2-dideuterioethenyl)phenyl]-1-[2,4-di(propan-2-yl)-3-pyridinyl]-4-[(2S,6S)-4-(2-fluoroprop-2-enoyl)-2,6-dimethylpiperazin-1-yl]quinazolin-2-one

6-chloro-7-[2-(2,2-dideuterioethenyl)phenyl]-1-[2,4-di(propan-2-yl)-3-pyridinyl]-4-[(2S,6S)-4-(2-fluoroprop-2-enoyl)-2,6-dimethylpiperazin-1-yl]quinazolin-2-one (PubChem CID 168724799) has the molecular formula C36H39ClFN5O2 and a molecular weight of 630.20 g/mol. Its IUPAC name is 6-chloro-7-[2-(2,2-dideuterioethenyl)phenyl]-1-[2,4-di(propan-2-yl)-3-pyridinyl]-4-[(2S,6S)-4-(2-fluoroprop-2-enoyl)-2,6-dimethylpiperazin-1-yl]quinazolin-2-one.

Molecular Properties

Compound Name6-chloro-7-[2-(2,2-dideuterioethenyl)phenyl]-1-[2,4-di(propan-2-yl)-3-pyridinyl]-4-[(2S,6S)-4-(2-fluoroprop-2-enoyl)-2,6-dimethylpiperazin-1-yl]quinazolin-2-one
PubChem CID168724799
Molecular FormulaC36H39ClFN5O2
Molecular Weight630.20 g/mol
Exact Mass629.29
IUPAC Name6-chloro-7-[2-(2,2-dideuterioethenyl)phenyl]-1-[2,4-di(propan-2-yl)-3-pyridinyl]-4-[(2S,6S)-4-(2-fluoroprop-2-enoyl)-2,6-dimethylpiperazin-1-yl]quinazolin-2-one
SMILES[2H]C([2H])=Cc1ccccc1-c1cc2c(cc1Cl)c(N1[C@@H](C)CN(C(=O)C(=C)F)C[C@@H]1C)nc(=O)n2-c1c(C(C)C)ccnc1C(C)C
InChIInChI=1S/C36H39ClFN5O2/c1-9-25-12-10-11-13-27(25)28-17-31-29(16-30(28)37)34(42-22(6)18-41(19-23(42)7)35(44)24(8)38)40-36(45)43(31)33-26(20(2)3)14-15-39-32(33)21(4)5/h9-17,20-23H,1,8,18-19H2,2-7H3/t22-,23-/m0/s1/i1D2
InChIKeyKTBQCEJYNMFQEV-OLAASXQQSA-N
XLogP7.90
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.20
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-7-[2-(2,2-dideuterioethenyl)phenyl]-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]-1-[2-propan-2-yl-4-(trideuteriomethyl)-3-pyridinyl]pyrido[2,3-d]pyrimidin-2-one
CID 168724708
6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-ethenylphenyl)-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 168724618
tert-butyl (3S,5S)-4-[7-[2-(2,2-dideuterioethenyl)-6-fluorophenyl]-1-[2,4-di(propan-2-yl)-3-pyridinyl]-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazine-1-carboxylate
CID 168724631
tert-butyl (3S)-4-[6-chloro-7-[2-(2,2-dideuterioethenyl)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 168724694
7-[2-(2,2-dideuterioethenyl)phenyl]-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 168724777
4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-ethenylphenyl)-6-fluoropyrido[2,3-d]pyrimidin-2-one
CID 167282257
4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-ethenyl-6-fluorophenyl)-6-fluoro-1-[2-propan-2-yl-4-(trideuteriomethyl)-3-pyridinyl]pyrido[2,3-d]pyrimidin-2-one
CID 168724601
tert-butyl (3S)-4-[7-[2-(2,2-dideuterioethenyl)phenyl]-6-fluoro-2-oxo-1-[2-propan-2-yl-4-(trideuteriomethyl)-3-pyridinyl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 168724740
CID 174074595
CID 174074595
6-chloro-4-(2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pteridin-2-one
CID 152810765
6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[2,4-di(propan-2-yl)-3-pyridinyl]-7-phenylpyrido[2,3-d]pyrimidin-2-one
CID 153292573
6-chloro-7-(2-ethenylphenyl)-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-(18O)prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 168724697

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-[2-(2,2-dideuterioethenyl)phenyl]-1-[2,4-di(propan-2-yl)-3-pyridinyl]-4-[(2S,6S)-4-(2-fluoroprop-2-enoyl)-2,6-dimethylpiperazin-1-yl]quinazolin-2-one?
The IUPAC name of 6-chloro-7-[2-(2,2-dideuterioethenyl)phenyl]-1-[2,4-di(propan-2-yl)-3-pyridinyl]-4-[(2S,6S)-4-(2-fluoroprop-2-enoyl)-2,6-dimethylpiperazin-1-yl]quinazolin-2-one (CID 168724799) is 6-chloro-7-[2-(2,2-dideuterioethenyl)phenyl]-1-[2,4-di(propan-2-yl)-3-pyridinyl]-4-[(2S,6S)-4-(2-fluoroprop-2-enoyl)-2,6-dimethylpiperazin-1-yl]quinazolin-2-one.
What is the SMILES notation for 6-chloro-7-[2-(2,2-dideuterioethenyl)phenyl]-1-[2,4-di(propan-2-yl)-3-pyridinyl]-4-[(2S,6S)-4-(2-fluoroprop-2-enoyl)-2,6-dimethylpiperazin-1-yl]quinazolin-2-one?
The canonical SMILES for 6-chloro-7-[2-(2,2-dideuterioethenyl)phenyl]-1-[2,4-di(propan-2-yl)-3-pyridinyl]-4-[(2S,6S)-4-(2-fluoroprop-2-enoyl)-2,6-dimethylpiperazin-1-yl]quinazolin-2-one is [2H]C([2H])=Cc1ccccc1-c1cc2c(cc1Cl)c(N1[C@@H](C)CN(C(=O)C(=C)F)C[C@@H]1C)nc(=O)n2-c1c(C(C)C)ccnc1C(C)C.
What is the InChIKey of 6-chloro-7-[2-(2,2-dideuterioethenyl)phenyl]-1-[2,4-di(propan-2-yl)-3-pyridinyl]-4-[(2S,6S)-4-(2-fluoroprop-2-enoyl)-2,6-dimethylpiperazin-1-yl]quinazolin-2-one?
The InChIKey is KTBQCEJYNMFQEV-OLAASXQQSA-N. The full InChI is InChI=1S/C36H39ClFN5O2/c1-9-25-12-10-11-13-27(25)28-17-31-29(16-30(28)37)34(42-22(6)18-41(19-23(42)7)35(44)24(8)38)40-36(45)43(31)33-26(20(2)3)14-15-39-32(33)21(4)5/h9-17,20-23H,1,8,18-19H2,2-7H3/t22-,23-/m0/s1/i1D2.
What are the key properties of 6-chloro-7-[2-(2,2-dideuterioethenyl)phenyl]-1-[2,4-di(propan-2-yl)-3-pyridinyl]-4-[(2S,6S)-4-(2-fluoroprop-2-enoyl)-2,6-dimethylpiperazin-1-yl]quinazolin-2-one?
6-chloro-7-[2-(2,2-dideuterioethenyl)phenyl]-1-[2,4-di(propan-2-yl)-3-pyridinyl]-4-[(2S,6S)-4-(2-fluoroprop-2-enoyl)-2,6-dimethylpiperazin-1-yl]quinazolin-2-one has a molecular weight of 630.20 g/mol, XLogP of 7.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-[2-(2,2-dideuterioethenyl)phenyl]-1-[2,4-di(propan-2-yl)-3-pyridinyl]-4-[(2S,6S)-4-(2-fluoroprop-2-enoyl)-2,6-dimethylpiperazin-1-yl]quinazolin-2-one is sourced from PubChem (CID 168724799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).