(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(1-propan-2-ylazetidin-3-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid

C28H32ClF2N5O3 — CID 135388333

IUPAC(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(1-propan-2-ylazetidin-3-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid
SMILESCOc1cccc(F)c1-c1c(Cl)cc2c(N3C[C@@H](C)N(C(=O)O)C[C@@H]3C)nc(C3CN(C(C)C)C3)nc2c1F
InChIInChI=1S/C28H32ClF2N5O3/c1-14(2)34-12-17(13-34)26-32-25-18(27(33-26)35-10-16(4)36(28(37)38)11-15(35)3)9-19(29)22(24(25)31)23-20(30)7-6-8-21(23)39-5/h6-9,14-17H,10-13H2,1-5H3,(H,37,38)/t15-,16+/m0/s1
InChIKeyIIAJPLFCCJCXFO-JKSUJKDBSA-N
MW560.05 g/mol
LogP5.62
Rot. Bonds5

About (2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(1-propan-2-ylazetidin-3-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid

(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(1-propan-2-ylazetidin-3-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid (PubChem CID 135388333) has the molecular formula C28H32ClF2N5O3 and a molecular weight of 560.05 g/mol. Its IUPAC name is (2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(1-propan-2-ylazetidin-3-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(1-propan-2-ylazetidin-3-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid
PubChem CID135388333
Molecular FormulaC28H32ClF2N5O3
Molecular Weight560.05 g/mol
Exact Mass559.22
IUPAC Name(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(1-propan-2-ylazetidin-3-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid
SMILESCOc1cccc(F)c1-c1c(Cl)cc2c(N3C[C@@H](C)N(C(=O)O)C[C@@H]3C)nc(C3CN(C(C)C)C3)nc2c1F
InChIInChI=1S/C28H32ClF2N5O3/c1-14(2)34-12-17(13-34)26-32-25-18(27(33-26)35-10-16(4)36(28(37)38)11-15(35)3)9-19(29)22(24(25)31)23-20(30)7-6-8-21(23)39-5/h6-9,14-17H,10-13H2,1-5H3,(H,37,38)/t15-,16+/m0/s1
InChIKeyIIAJPLFCCJCXFO-JKSUJKDBSA-N
XLogP5.62
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.05
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(1-propan-2-ylazetidin-3-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid?
The IUPAC name of (2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(1-propan-2-ylazetidin-3-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid (CID 135388333) is (2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(1-propan-2-ylazetidin-3-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid.
What is the SMILES notation for (2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(1-propan-2-ylazetidin-3-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid?
The canonical SMILES for (2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(1-propan-2-ylazetidin-3-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid is COc1cccc(F)c1-c1c(Cl)cc2c(N3C[C@@H](C)N(C(=O)O)C[C@@H]3C)nc(C3CN(C(C)C)C3)nc2c1F.
What is the InChIKey of (2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(1-propan-2-ylazetidin-3-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid?
The InChIKey is IIAJPLFCCJCXFO-JKSUJKDBSA-N. The full InChI is InChI=1S/C28H32ClF2N5O3/c1-14(2)34-12-17(13-34)26-32-25-18(27(33-26)35-10-16(4)36(28(37)38)11-15(35)3)9-19(29)22(24(25)31)23-20(30)7-6-8-21(23)39-5/h6-9,14-17H,10-13H2,1-5H3,(H,37,38)/t15-,16+/m0/s1.
What are the key properties of (2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(1-propan-2-ylazetidin-3-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid?
(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(1-propan-2-ylazetidin-3-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid has a molecular weight of 560.05 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(1-propan-2-ylazetidin-3-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid is sourced from PubChem (CID 135388333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).