2-[4-[2-[[1-[(3,3-difluoropyrrolidin-1-yl)methyl]cyclopropyl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C33H38F5N7O2 — CID 155794251

IUPAC2-[4-[2-[[1-[(3,3-difluoropyrrolidin-1-yl)methyl]cyclopropyl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
SMILESC=CC(=O)N1CCN(c2nc(OCC3(CN4CCC(F)(F)C4)CC3)nc3c2CCN(c2cccc(C)c2C(F)(F)F)C3)CC1CC#N
InChIInChI=1S/C33H38F5N7O2/c1-3-27(46)45-16-15-44(17-23(45)7-12-39)29-24-8-13-43(26-6-4-5-22(2)28(26)33(36,37)38)18-25(24)40-30(41-29)47-21-31(9-10-31)19-42-14-11-32(34,35)20-42/h3-6,23H,1,7-11,13-21H2,2H3
InChIKeyYEUYZWCPLSKEDF-UHFFFAOYSA-N
MW659.70 g/mol
LogP4.98
Rot. Bonds9

About 2-[4-[2-[[1-[(3,3-difluoropyrrolidin-1-yl)methyl]cyclopropyl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[4-[2-[[1-[(3,3-difluoropyrrolidin-1-yl)methyl]cyclopropyl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 155794251) has the molecular formula C33H38F5N7O2 and a molecular weight of 659.70 g/mol. Its IUPAC name is 2-[4-[2-[[1-[(3,3-difluoropyrrolidin-1-yl)methyl]cyclopropyl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[2-[[1-[(3,3-difluoropyrrolidin-1-yl)methyl]cyclopropyl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
PubChem CID155794251
Molecular FormulaC33H38F5N7O2
Molecular Weight659.70 g/mol
Exact Mass659.30
IUPAC Name2-[4-[2-[[1-[(3,3-difluoropyrrolidin-1-yl)methyl]cyclopropyl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
SMILESC=CC(=O)N1CCN(c2nc(OCC3(CN4CCC(F)(F)C4)CC3)nc3c2CCN(c2cccc(C)c2C(F)(F)F)C3)CC1CC#N
InChIInChI=1S/C33H38F5N7O2/c1-3-27(46)45-16-15-44(17-23(45)7-12-39)29-24-8-13-43(26-6-4-5-22(2)28(26)33(36,37)38)18-25(24)40-30(41-29)47-21-31(9-10-31)19-42-14-11-32(34,35)20-42/h3-6,23H,1,7-11,13-21H2,2H3
InChIKeyYEUYZWCPLSKEDF-UHFFFAOYSA-N
XLogP4.98
TPSA88.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.70
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[4-[2-[[1-[(3,3-difluoropyrrolidin-1-yl)methyl]cyclopropyl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile with MolForge

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Related Compounds

2-[(2S)-4-[2-[3-(dimethylamino)cyclopentyl]oxy-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 155793928
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 134326358
2-[(2S)-4-[2-[[1-[(dimethylamino)methyl]cyclohexyl]methoxy]-8-(2-fluoro-6-methylphenyl)-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 163781426
2-[(2S)-4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[1-(pyrrolidin-1-ylmethyl)cyclopentyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 155794374
2-[(2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-5-(3,3-difluoropyrrolidin-1-yl)pent-2-enoyl]piperazin-2-yl]acetonitrile
CID 163618757
2-[(2S)-4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 155348585
1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 155794204
2-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[1-(diethylaminomethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 165173543
2-[(2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 134326259
2-[(2S)-4-[7-(2,3-difluorophenyl)-2-[(1-pyrrolidin-1-ylcyclopentyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 155794018
2-[(2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(1S,3R)-3-(dimethylamino)cyclopentyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 155793974
2-[4-[2-[(2S)-2-[cyclobutyl(methyl)amino]propoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 165173276

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[1-[(3,3-difluoropyrrolidin-1-yl)methyl]cyclopropyl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The IUPAC name of 2-[4-[2-[[1-[(3,3-difluoropyrrolidin-1-yl)methyl]cyclopropyl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 155794251) is 2-[4-[2-[[1-[(3,3-difluoropyrrolidin-1-yl)methyl]cyclopropyl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[4-[2-[[1-[(3,3-difluoropyrrolidin-1-yl)methyl]cyclopropyl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[4-[2-[[1-[(3,3-difluoropyrrolidin-1-yl)methyl]cyclopropyl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OCC3(CN4CCC(F)(F)C4)CC3)nc3c2CCN(c2cccc(C)c2C(F)(F)F)C3)CC1CC#N.
What is the InChIKey of 2-[4-[2-[[1-[(3,3-difluoropyrrolidin-1-yl)methyl]cyclopropyl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The InChIKey is YEUYZWCPLSKEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F5N7O2/c1-3-27(46)45-16-15-44(17-23(45)7-12-39)29-24-8-13-43(26-6-4-5-22(2)28(26)33(36,37)38)18-25(24)40-30(41-29)47-21-31(9-10-31)19-42-14-11-32(34,35)20-42/h3-6,23H,1,7-11,13-21H2,2H3.
What are the key properties of 2-[4-[2-[[1-[(3,3-difluoropyrrolidin-1-yl)methyl]cyclopropyl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
2-[4-[2-[[1-[(3,3-difluoropyrrolidin-1-yl)methyl]cyclopropyl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 659.70 g/mol, XLogP of 4.98, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[1-[(3,3-difluoropyrrolidin-1-yl)methyl]cyclopropyl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 155794251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).