1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[3-[2-(1-propan-2-ylimidazol-4-yl)ethoxy]azetidin-1-yl]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

C34H38ClF2N7O3 — CID 137191132

IUPAC1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[3-[2-(1-propan-2-ylimidazol-4-yl)ethoxy]azetidin-1-yl]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(N3CC(OCCc4cn(C(C)C)cn4)C3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C34H38ClF2N7O3/c1-6-28(46)43-13-21(5)44(14-20(43)4)33-24-12-25(35)29(30-26(36)8-7-9-27(30)45)31(37)32(24)39-34(40-33)41-16-23(17-41)47-11-10-22-15-42(18-38-22)19(2)3/h6-9,12,15,18-21,23,45H,1,10-11,13-14,16-17H2,2-5H3/t20-,21+/m1/s1
InChIKeyRTMANVSWVRWJBC-RTWAWAEBSA-N
MW666.17 g/mol
LogP5.77
Rot. Bonds9

About 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[3-[2-(1-propan-2-ylimidazol-4-yl)ethoxy]azetidin-1-yl]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[3-[2-(1-propan-2-ylimidazol-4-yl)ethoxy]azetidin-1-yl]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 137191132) has the molecular formula C34H38ClF2N7O3 and a molecular weight of 666.17 g/mol. Its IUPAC name is 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[3-[2-(1-propan-2-ylimidazol-4-yl)ethoxy]azetidin-1-yl]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-(2-fluoro-6-hydroxyphenyl)-2-[3-[2-(1-propan-2-ylimidazol-4-yl)ethoxy]azetidin-1-yl]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
PubChem CID137191132
Molecular FormulaC34H38ClF2N7O3
Molecular Weight666.17 g/mol
Exact Mass665.27
IUPAC Name1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[3-[2-(1-propan-2-ylimidazol-4-yl)ethoxy]azetidin-1-yl]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(N3CC(OCCc4cn(C(C)C)cn4)C3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C34H38ClF2N7O3/c1-6-28(46)43-13-21(5)44(14-20(43)4)33-24-12-25(35)29(30-26(36)8-7-9-27(30)45)31(37)32(24)39-34(40-33)41-16-23(17-41)47-11-10-22-15-42(18-38-22)19(2)3/h6-9,12,15,18-21,23,45H,1,10-11,13-14,16-17H2,2-5H3/t20-,21+/m1/s1
InChIKeyRTMANVSWVRWJBC-RTWAWAEBSA-N
XLogP5.77
TPSA99.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.17
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(2-fluoro-6-hydroxyphenyl)-2-[3-[2-(1-propan-2-ylimidazol-4-yl)ethoxy]azetidin-1-yl]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-(2-fluoro-6-hydroxyphenyl)-2-[3-[2-(1-propan-2-ylimidazol-4-yl)ethoxy]azetidin-1-yl]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 137191132) is 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[3-[2-(1-propan-2-ylimidazol-4-yl)ethoxy]azetidin-1-yl]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-(2-fluoro-6-hydroxyphenyl)-2-[3-[2-(1-propan-2-ylimidazol-4-yl)ethoxy]azetidin-1-yl]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-(2-fluoro-6-hydroxyphenyl)-2-[3-[2-(1-propan-2-ylimidazol-4-yl)ethoxy]azetidin-1-yl]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](C)N(c2nc(N3CC(OCCc4cn(C(C)C)cn4)C3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)C[C@H]1C.
What is the InChIKey of 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[3-[2-(1-propan-2-ylimidazol-4-yl)ethoxy]azetidin-1-yl]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is RTMANVSWVRWJBC-RTWAWAEBSA-N. The full InChI is InChI=1S/C34H38ClF2N7O3/c1-6-28(46)43-13-21(5)44(14-20(43)4)33-24-12-25(35)29(30-26(36)8-7-9-27(30)45)31(37)32(24)39-34(40-33)41-16-23(17-41)47-11-10-22-15-42(18-38-22)19(2)3/h6-9,12,15,18-21,23,45H,1,10-11,13-14,16-17H2,2-5H3/t20-,21+/m1/s1.
What are the key properties of 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[3-[2-(1-propan-2-ylimidazol-4-yl)ethoxy]azetidin-1-yl]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[3-[2-(1-propan-2-ylimidazol-4-yl)ethoxy]azetidin-1-yl]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 666.17 g/mol, XLogP of 5.77, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[3-[2-(1-propan-2-ylimidazol-4-yl)ethoxy]azetidin-1-yl]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 137191132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).