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

C31H32ClF2N7O3 — CID 137242690

IUPAC1-[(2R,5S)-4-[6-chloro-2-[2-[5-(dimethylamino)pyrimidin-2-yl]ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(OCCc3ncc(N(C)C)cn3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C31H32ClF2N7O3/c1-6-25(43)40-15-18(3)41(16-17(40)2)30-20-12-21(32)26(27-22(33)8-7-9-23(27)42)28(34)29(20)37-31(38-30)44-11-10-24-35-13-19(14-36-24)39(4)5/h6-9,12-14,17-18,42H,1,10-11,15-16H2,2-5H3/t17-,18+/m1/s1
InChIKeyRGKWSZZCONSVEE-MSOLQXFVSA-N
MW624.09 g/mol
LogP5.02
Rot. Bonds8

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

1-[(2R,5S)-4-[6-chloro-2-[2-[5-(dimethylamino)pyrimidin-2-yl]ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 137242690) has the molecular formula C31H32ClF2N7O3 and a molecular weight of 624.09 g/mol. Its IUPAC name is 1-[(2R,5S)-4-[6-chloro-2-[2-[5-(dimethylamino)pyrimidin-2-yl]ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2R,5S)-4-[6-chloro-2-[2-[5-(dimethylamino)pyrimidin-2-yl]ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
PubChem CID137242690
Molecular FormulaC31H32ClF2N7O3
Molecular Weight624.09 g/mol
Exact Mass623.22
IUPAC Name1-[(2R,5S)-4-[6-chloro-2-[2-[5-(dimethylamino)pyrimidin-2-yl]ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(OCCc3ncc(N(C)C)cn3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C31H32ClF2N7O3/c1-6-25(43)40-15-18(3)41(16-17(40)2)30-20-12-21(32)26(27-22(33)8-7-9-23(27)42)28(34)29(20)37-31(38-30)44-11-10-24-35-13-19(14-36-24)39(4)5/h6-9,12-14,17-18,42H,1,10-11,15-16H2,2-5H3/t17-,18+/m1/s1
InChIKeyRGKWSZZCONSVEE-MSOLQXFVSA-N
XLogP5.02
TPSA107.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.09
LogP ≤ 55.02
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-2-[2-[5-(dimethylamino)pyrimidin-2-yl]ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2R,5S)-4-[6-chloro-2-[2-[5-(dimethylamino)pyrimidin-2-yl]ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 137242690) is 1-[(2R,5S)-4-[6-chloro-2-[2-[5-(dimethylamino)pyrimidin-2-yl]ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)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-2-[2-[5-(dimethylamino)pyrimidin-2-yl]ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2R,5S)-4-[6-chloro-2-[2-[5-(dimethylamino)pyrimidin-2-yl]ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](C)N(c2nc(OCCc3ncc(N(C)C)cn3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)C[C@H]1C.
What is the InChIKey of 1-[(2R,5S)-4-[6-chloro-2-[2-[5-(dimethylamino)pyrimidin-2-yl]ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is RGKWSZZCONSVEE-MSOLQXFVSA-N. The full InChI is InChI=1S/C31H32ClF2N7O3/c1-6-25(43)40-15-18(3)41(16-17(40)2)30-20-12-21(32)26(27-22(33)8-7-9-23(27)42)28(34)29(20)37-31(38-30)44-11-10-24-35-13-19(14-36-24)39(4)5/h6-9,12-14,17-18,42H,1,10-11,15-16H2,2-5H3/t17-,18+/m1/s1.
What are the key properties of 1-[(2R,5S)-4-[6-chloro-2-[2-[5-(dimethylamino)pyrimidin-2-yl]ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
1-[(2R,5S)-4-[6-chloro-2-[2-[5-(dimethylamino)pyrimidin-2-yl]ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 624.09 g/mol, XLogP of 5.02, 8 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-2-[2-[5-(dimethylamino)pyrimidin-2-yl]ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 137242690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).