1-[4-[7-[3-amino-2-methanimidoyl-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one

C29H34F6N8O2 — CID 142595332

IUPAC1-[4-[7-[3-amino-2-methanimidoyl-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one
SMILES[H]/N=C/c1c(N)cc(C)c(C(F)(F)F)c1N1CCc2c(nc(OC[C@@H]3CC(F)(F)CN3C)nc2N2CCN(C(=O)C(=C)F)CC2)C1
InChIInChI=1S/C29H34F6N8O2/c1-16-10-21(37)20(12-36)24(23(16)29(33,34)35)43-5-4-19-22(13-43)38-27(45-14-18-11-28(31,32)15-40(18)3)39-25(19)41-6-8-42(9-7-41)26(44)17(2)30/h10,12,18,36H,2,4-9,11,13-15,37H2,1,3H3/b36-12+/t18-/m0/s1
InChIKeyXBHWTWWRDFDBGY-SIQZCRHCSA-N
MW640.63 g/mol
LogP3.80
Rot. Bonds7

About 1-[4-[7-[3-amino-2-methanimidoyl-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one

1-[4-[7-[3-amino-2-methanimidoyl-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one (PubChem CID 142595332) has the molecular formula C29H34F6N8O2 and a molecular weight of 640.63 g/mol. Its IUPAC name is 1-[4-[7-[3-amino-2-methanimidoyl-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[7-[3-amino-2-methanimidoyl-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one
PubChem CID142595332
Molecular FormulaC29H34F6N8O2
Molecular Weight640.63 g/mol
Exact Mass640.27
IUPAC Name1-[4-[7-[3-amino-2-methanimidoyl-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one
SMILES[H]/N=C/c1c(N)cc(C)c(C(F)(F)F)c1N1CCc2c(nc(OC[C@@H]3CC(F)(F)CN3C)nc2N2CCN(C(=O)C(=C)F)CC2)C1
InChIInChI=1S/C29H34F6N8O2/c1-16-10-21(37)20(12-36)24(23(16)29(33,34)35)43-5-4-19-22(13-43)38-27(45-14-18-11-28(31,32)15-40(18)3)39-25(19)41-6-8-42(9-7-41)26(44)17(2)30/h10,12,18,36H,2,4-9,11,13-15,37H2,1,3H3/b36-12+/t18-/m0/s1
InChIKeyXBHWTWWRDFDBGY-SIQZCRHCSA-N
XLogP3.80
TPSA114.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.63
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-[4-[7-[3-amino-2-methanimidoyl-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one?
The IUPAC name of 1-[4-[7-[3-amino-2-methanimidoyl-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one (CID 142595332) is 1-[4-[7-[3-amino-2-methanimidoyl-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one.
What is the SMILES notation for 1-[4-[7-[3-amino-2-methanimidoyl-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one?
The canonical SMILES for 1-[4-[7-[3-amino-2-methanimidoyl-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one is [H]/N=C/c1c(N)cc(C)c(C(F)(F)F)c1N1CCc2c(nc(OC[C@@H]3CC(F)(F)CN3C)nc2N2CCN(C(=O)C(=C)F)CC2)C1.
What is the InChIKey of 1-[4-[7-[3-amino-2-methanimidoyl-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one?
The InChIKey is XBHWTWWRDFDBGY-SIQZCRHCSA-N. The full InChI is InChI=1S/C29H34F6N8O2/c1-16-10-21(37)20(12-36)24(23(16)29(33,34)35)43-5-4-19-22(13-43)38-27(45-14-18-11-28(31,32)15-40(18)3)39-25(19)41-6-8-42(9-7-41)26(44)17(2)30/h10,12,18,36H,2,4-9,11,13-15,37H2,1,3H3/b36-12+/t18-/m0/s1.
What are the key properties of 1-[4-[7-[3-amino-2-methanimidoyl-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one?
1-[4-[7-[3-amino-2-methanimidoyl-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one has a molecular weight of 640.63 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-[3-amino-2-methanimidoyl-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 142595332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).