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

C31H30ClFN8O2 — CID 130202537

IUPAC1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)-2-(2-pyrimidin-2-ylethoxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(OCCc3ncccn3)nc3c(F)c(-c4c(C)ccc5cn[nH]c45)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C31H30ClFN8O2/c1-5-24(42)40-15-19(4)41(16-18(40)3)30-21-13-22(32)26(25-17(2)7-8-20-14-36-39-28(20)25)27(33)29(21)37-31(38-30)43-12-9-23-34-10-6-11-35-23/h5-8,10-11,13-14,18-19H,1,9,12,15-16H2,2-4H3,(H,36,39)/t18-,19+/m1/s1
InChIKeyZGAQZTQBRKIBSW-MOPGFXCFSA-N
MW601.09 g/mol
LogP5.30
Rot. Bonds7

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

1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)-2-(2-pyrimidin-2-ylethoxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 130202537) has the molecular formula C31H30ClFN8O2 and a molecular weight of 601.09 g/mol. Its IUPAC name is 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)-2-(2-pyrimidin-2-ylethoxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)-2-(2-pyrimidin-2-ylethoxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
PubChem CID130202537
Molecular FormulaC31H30ClFN8O2
Molecular Weight601.09 g/mol
Exact Mass600.22
IUPAC Name1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)-2-(2-pyrimidin-2-ylethoxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(OCCc3ncccn3)nc3c(F)c(-c4c(C)ccc5cn[nH]c45)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C31H30ClFN8O2/c1-5-24(42)40-15-19(4)41(16-18(40)3)30-21-13-22(32)26(25-17(2)7-8-20-14-36-39-28(20)25)27(33)29(21)37-31(38-30)43-12-9-23-34-10-6-11-35-23/h5-8,10-11,13-14,18-19H,1,9,12,15-16H2,2-4H3,(H,36,39)/t18-,19+/m1/s1
InChIKeyZGAQZTQBRKIBSW-MOPGFXCFSA-N
XLogP5.30
TPSA113.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.09
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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,5S)-4-[6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)-2-(2-pyrimidin-2-ylethoxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)-2-(2-pyrimidin-2-ylethoxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 130202537) is 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)-2-(2-pyrimidin-2-ylethoxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)-2-(2-pyrimidin-2-ylethoxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)-2-(2-pyrimidin-2-ylethoxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](C)N(c2nc(OCCc3ncccn3)nc3c(F)c(-c4c(C)ccc5cn[nH]c45)c(Cl)cc23)C[C@H]1C.
What is the InChIKey of 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)-2-(2-pyrimidin-2-ylethoxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is ZGAQZTQBRKIBSW-MOPGFXCFSA-N. The full InChI is InChI=1S/C31H30ClFN8O2/c1-5-24(42)40-15-19(4)41(16-18(40)3)30-21-13-22(32)26(25-17(2)7-8-20-14-36-39-28(20)25)27(33)29(21)37-31(38-30)43-12-9-23-34-10-6-11-35-23/h5-8,10-11,13-14,18-19H,1,9,12,15-16H2,2-4H3,(H,36,39)/t18-,19+/m1/s1.
What are the key properties of 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)-2-(2-pyrimidin-2-ylethoxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)-2-(2-pyrimidin-2-ylethoxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 601.09 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)-2-(2-pyrimidin-2-ylethoxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 130202537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).