1-[(2R,6S)-4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one

C25H24ClFN6O — CID 122602082

IUPAC1-[(2R,6S)-4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1[C@H](C)CN(c2ncnc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)C[C@@H]1C
InChIInChI=1S/C25H24ClFN6O/c1-5-20(34)33-14(3)10-32(11-15(33)4)25-16-8-18(26)22(23(27)24(16)28-12-29-25)21-13(2)6-7-19-17(21)9-30-31-19/h5-9,12,14-15H,1,10-11H2,2-4H3,(H,30,31)/t14-,15+
InChIKeyYQDKFAONVPRXDQ-GASCZTMLSA-N
MW478.96 g/mol
LogP4.89
Rot. Bonds3

About 1-[(2R,6S)-4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one

1-[(2R,6S)-4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 122602082) has the molecular formula C25H24ClFN6O and a molecular weight of 478.96 g/mol. Its IUPAC name is 1-[(2R,6S)-4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2R,6S)-4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one
PubChem CID122602082
Molecular FormulaC25H24ClFN6O
Molecular Weight478.96 g/mol
Exact Mass478.17
IUPAC Name1-[(2R,6S)-4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1[C@H](C)CN(c2ncnc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)C[C@@H]1C
InChIInChI=1S/C25H24ClFN6O/c1-5-20(34)33-14(3)10-32(11-15(33)4)25-16-8-18(26)22(23(27)24(16)28-12-29-25)21-13(2)6-7-19-17(21)9-30-31-19/h5-9,12,14-15H,1,10-11H2,2-4H3,(H,30,31)/t14-,15+
InChIKeyYQDKFAONVPRXDQ-GASCZTMLSA-N
XLogP4.89
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.96
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(2R,6S)-4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2R,6S)-4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 122602082) is 1-[(2R,6S)-4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2R,6S)-4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2R,6S)-4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1[C@H](C)CN(c2ncnc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)C[C@@H]1C.
What is the InChIKey of 1-[(2R,6S)-4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is YQDKFAONVPRXDQ-GASCZTMLSA-N. The full InChI is InChI=1S/C25H24ClFN6O/c1-5-20(34)33-14(3)10-32(11-15(33)4)25-16-8-18(26)22(23(27)24(16)28-12-29-25)21-13(2)6-7-19-17(21)9-30-31-19/h5-9,12,14-15H,1,10-11H2,2-4H3,(H,30,31)/t14-,15+.
What are the key properties of 1-[(2R,6S)-4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one?
1-[(2R,6S)-4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 478.96 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,6S)-4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 122602082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).