1-[(3S)-4-[(6S,7S)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-ethyl-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

C32H41F5N6O2 — CID 146380151

IUPAC1-[(3S)-4-[(6S,7S)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-ethyl-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3C[C@@H](F)CN3C)nc3c2C[C@H](CC)[C@@H](c2c(F)c(N)cc(C)c2C(F)(F)F)C3)[C@@H](C)C1
InChIInChI=1S/C32H41F5N6O2/c1-6-19-11-23-25(13-22(19)27-28(32(35,36)37)17(3)10-24(38)29(27)34)39-31(45-16-21-12-20(33)15-41(21)5)40-30(23)43-9-8-42(14-18(43)4)26(44)7-2/h7,10,18-22H,2,6,8-9,11-16,38H2,1,3-5H3/t18-,19-,20+,21-,22-/m0/s1
InChIKeyDFZFFZFEQBBMAN-CUUWFGFTSA-N
MW636.71 g/mol
LogP5.08
Rot. Bonds7

About 1-[(3S)-4-[(6S,7S)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-ethyl-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

1-[(3S)-4-[(6S,7S)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-ethyl-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 146380151) has the molecular formula C32H41F5N6O2 and a molecular weight of 636.71 g/mol. Its IUPAC name is 1-[(3S)-4-[(6S,7S)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-ethyl-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S)-4-[(6S,7S)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-ethyl-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
PubChem CID146380151
Molecular FormulaC32H41F5N6O2
Molecular Weight636.71 g/mol
Exact Mass636.32
IUPAC Name1-[(3S)-4-[(6S,7S)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-ethyl-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3C[C@@H](F)CN3C)nc3c2C[C@H](CC)[C@@H](c2c(F)c(N)cc(C)c2C(F)(F)F)C3)[C@@H](C)C1
InChIInChI=1S/C32H41F5N6O2/c1-6-19-11-23-25(13-22(19)27-28(32(35,36)37)17(3)10-24(38)29(27)34)39-31(45-16-21-12-20(33)15-41(21)5)40-30(23)43-9-8-42(14-18(43)4)26(44)7-2/h7,10,18-22H,2,6,8-9,11-16,38H2,1,3-5H3/t18-,19-,20+,21-,22-/m0/s1
InChIKeyDFZFFZFEQBBMAN-CUUWFGFTSA-N
XLogP5.08
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.71
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-[(6S,7S)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-ethyl-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S)-4-[(6S,7S)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-ethyl-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (CID 146380151) is 1-[(3S)-4-[(6S,7S)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-ethyl-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S)-4-[(6S,7S)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-ethyl-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S)-4-[(6S,7S)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-ethyl-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OC[C@@H]3C[C@@H](F)CN3C)nc3c2C[C@H](CC)[C@@H](c2c(F)c(N)cc(C)c2C(F)(F)F)C3)[C@@H](C)C1.
What is the InChIKey of 1-[(3S)-4-[(6S,7S)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-ethyl-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is DFZFFZFEQBBMAN-CUUWFGFTSA-N. The full InChI is InChI=1S/C32H41F5N6O2/c1-6-19-11-23-25(13-22(19)27-28(32(35,36)37)17(3)10-24(38)29(27)34)39-31(45-16-21-12-20(33)15-41(21)5)40-30(23)43-9-8-42(14-18(43)4)26(44)7-2/h7,10,18-22H,2,6,8-9,11-16,38H2,1,3-5H3/t18-,19-,20+,21-,22-/m0/s1.
What are the key properties of 1-[(3S)-4-[(6S,7S)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-ethyl-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
1-[(3S)-4-[(6S,7S)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-ethyl-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 636.71 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-4-[(6S,7S)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-ethyl-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146380151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).