1-[(3S)-4-[(6R,7R)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-ethyl-2-[2-[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

C34H45F5N6O2 — CID 163555954

IUPAC1-[(3S)-4-[(6R,7R)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-ethyl-2-[2-[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OCC[C@@H]3C[C@@H](F)CN3C)nc3c2C[C@@H](CC)[C@H](c2c(F)c(N)cc(C)c2C(F)(F)F)CC3)[C@@H](C)C1
InChIInChI=1S/C34H45F5N6O2/c1-6-21-15-25-27(9-8-24(21)29-30(34(37,38)39)19(3)14-26(40)31(29)36)41-33(47-13-10-23-16-22(35)18-43(23)5)42-32(25)45-12-11-44(17-20(45)4)28(46)7-2/h7,14,20-24H,2,6,8-13,15-18,40H2,1,3-5H3/t20-,21+,22+,23+,24+/m0/s1
InChIKeyFNBKUPSPKASSEG-ODTAKUCXSA-N
MW664.76 g/mol
LogP5.86
Rot. Bonds8

About 1-[(3S)-4-[(6R,7R)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-ethyl-2-[2-[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

1-[(3S)-4-[(6R,7R)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-ethyl-2-[2-[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 163555954) has the molecular formula C34H45F5N6O2 and a molecular weight of 664.76 g/mol. Its IUPAC name is 1-[(3S)-4-[(6R,7R)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-ethyl-2-[2-[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S)-4-[(6R,7R)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-ethyl-2-[2-[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
PubChem CID163555954
Molecular FormulaC34H45F5N6O2
Molecular Weight664.76 g/mol
Exact Mass664.35
IUPAC Name1-[(3S)-4-[(6R,7R)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-ethyl-2-[2-[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OCC[C@@H]3C[C@@H](F)CN3C)nc3c2C[C@@H](CC)[C@H](c2c(F)c(N)cc(C)c2C(F)(F)F)CC3)[C@@H](C)C1
InChIInChI=1S/C34H45F5N6O2/c1-6-21-15-25-27(9-8-24(21)29-30(34(37,38)39)19(3)14-26(40)31(29)36)41-33(47-13-10-23-16-22(35)18-43(23)5)42-32(25)45-12-11-44(17-20(45)4)28(46)7-2/h7,14,20-24H,2,6,8-13,15-18,40H2,1,3-5H3/t20-,21+,22+,23+,24+/m0/s1
InChIKeyFNBKUPSPKASSEG-ODTAKUCXSA-N
XLogP5.86
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.76
LogP ≤ 55.86
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'}

Analyze 1-[(3S)-4-[(6R,7R)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-ethyl-2-[2-[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

1-[(3S)-4-[(6R,7R)-7-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 146389353
1-[(3S)-4-[(6R,7R)-7-[3-amino-2-fluoro-6-(trifluoromethyl)phenyl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 146389354
KRAS inhibitor-20
CID 146389610
US11098031, Example 7
CID 156296949
US11098031, Example 8
CID 156297256
US11098031, Example 3
CID 156297327
US11098031, Example 2
CID 156297485
US11098031, Example 1
CID 156297506
N-[(3S)-1-[2-[4-methyl-3-(trifluoromethyl)anilino]-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide
CID 68286538
N-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide
CID 68286540
N-[3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-(oxan-4-ylmethyl)acetamide
CID 87427557
N-[3-[8-(2,6-difluorophenyl)-2-[(1-ethylpyrrolidin-2-yl)methylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide
CID 87507372

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-[(6R,7R)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-ethyl-2-[2-[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S)-4-[(6R,7R)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-ethyl-2-[2-[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (CID 163555954) is 1-[(3S)-4-[(6R,7R)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-ethyl-2-[2-[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S)-4-[(6R,7R)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-ethyl-2-[2-[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S)-4-[(6R,7R)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-ethyl-2-[2-[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OCC[C@@H]3C[C@@H](F)CN3C)nc3c2C[C@@H](CC)[C@H](c2c(F)c(N)cc(C)c2C(F)(F)F)CC3)[C@@H](C)C1.
What is the InChIKey of 1-[(3S)-4-[(6R,7R)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-ethyl-2-[2-[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is FNBKUPSPKASSEG-ODTAKUCXSA-N. The full InChI is InChI=1S/C34H45F5N6O2/c1-6-21-15-25-27(9-8-24(21)29-30(34(37,38)39)19(3)14-26(40)31(29)36)41-33(47-13-10-23-16-22(35)18-43(23)5)42-32(25)45-12-11-44(17-20(45)4)28(46)7-2/h7,14,20-24H,2,6,8-13,15-18,40H2,1,3-5H3/t20-,21+,22+,23+,24+/m0/s1.
What are the key properties of 1-[(3S)-4-[(6R,7R)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-ethyl-2-[2-[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
1-[(3S)-4-[(6R,7R)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-ethyl-2-[2-[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 664.76 g/mol, XLogP of 5.86, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-4-[(6R,7R)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-ethyl-2-[2-[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 163555954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).