1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S,4R)-1-ethyl-4-methoxypyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

C31H37ClF3N7O3 — CID 140851266

IUPAC1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S,4R)-1-ethyl-4-methoxypyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
SMILES[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3C[C@@H](OC)CN3CC)nc3c2CCN(c2cccc(Cl)c2C(F)(F)F)C3)CCN1C(=O)C=C
InChIInChI=1S/C31H37ClF3N7O3/c1-5-27(43)42-13-12-41(16-21(42)15-36-3)29-23-10-11-40(26-9-7-8-24(32)28(26)31(33,34)35)18-25(23)37-30(38-29)45-19-20-14-22(44-4)17-39(20)6-2/h5,7-9,20-22H,1,6,10-19H2,2,4H3/t20-,21-,22+/m0/s1
InChIKeyZGMOBIPPGAFMRN-FDFHNCONSA-N
MW648.13 g/mol
LogP4.32
Rot. Bonds9

About 1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S,4R)-1-ethyl-4-methoxypyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S,4R)-1-ethyl-4-methoxypyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 140851266) has the molecular formula C31H37ClF3N7O3 and a molecular weight of 648.13 g/mol. Its IUPAC name is 1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S,4R)-1-ethyl-4-methoxypyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S,4R)-1-ethyl-4-methoxypyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID140851266
Molecular FormulaC31H37ClF3N7O3
Molecular Weight648.13 g/mol
Exact Mass647.26
IUPAC Name1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S,4R)-1-ethyl-4-methoxypyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
SMILES[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3C[C@@H](OC)CN3CC)nc3c2CCN(c2cccc(Cl)c2C(F)(F)F)C3)CCN1C(=O)C=C
InChIInChI=1S/C31H37ClF3N7O3/c1-5-27(43)42-13-12-41(16-21(42)15-36-3)29-23-10-11-40(26-9-7-8-24(32)28(26)31(33,34)35)18-25(23)37-30(38-29)45-19-20-14-22(44-4)17-39(20)6-2/h5,7-9,20-22H,1,6,10-19H2,2,4H3/t20-,21-,22+/m0/s1
InChIKeyZGMOBIPPGAFMRN-FDFHNCONSA-N
XLogP4.32
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.13
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S,4R)-1-ethyl-4-methoxypyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

Adagrasib
CID 138611145
Divarasib
CID 146624881
KRas G12C inhibitor 3
CID 134325731
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-fluorobut-2-enoyl]piperazin-2-yl]acetonitrile
CID 138611190
US11236068, Example 61
CID 146624911
US11236068, Example 69
CID 146624923
US11236068, Example 80
CID 146624948
US11236068, Example 18a
CID 146625001
US11236068, Example 77
CID 146625040
US11236068, Example 84a
CID 146625048
US11236068, Example 70
CID 146625064
US11236068, Example 57
CID 146625108

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S,4R)-1-ethyl-4-methoxypyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S,4R)-1-ethyl-4-methoxypyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (CID 140851266) is 1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S,4R)-1-ethyl-4-methoxypyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S,4R)-1-ethyl-4-methoxypyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S,4R)-1-ethyl-4-methoxypyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is [C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3C[C@@H](OC)CN3CC)nc3c2CCN(c2cccc(Cl)c2C(F)(F)F)C3)CCN1C(=O)C=C.
What is the InChIKey of 1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S,4R)-1-ethyl-4-methoxypyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is ZGMOBIPPGAFMRN-FDFHNCONSA-N. The full InChI is InChI=1S/C31H37ClF3N7O3/c1-5-27(43)42-13-12-41(16-21(42)15-36-3)29-23-10-11-40(26-9-7-8-24(32)28(26)31(33,34)35)18-25(23)37-30(38-29)45-19-20-14-22(44-4)17-39(20)6-2/h5,7-9,20-22H,1,6,10-19H2,2,4H3/t20-,21-,22+/m0/s1.
What are the key properties of 1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S,4R)-1-ethyl-4-methoxypyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?
1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S,4R)-1-ethyl-4-methoxypyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 648.13 g/mol, XLogP of 4.32, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S,4R)-1-ethyl-4-methoxypyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 140851266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).