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

C30H35ClF3N7O2 — CID 163421921

About 1-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2R,4S)-1,4-dimethylpyrrolidin-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-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2R,4S)-1,4-dimethylpyrrolidin-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 163421921) has the molecular formula C30H35ClF3N7O2 and a molecular weight of 618.10 g/mol. Its IUPAC name is 1-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2R,4S)-1,4-dimethylpyrrolidin-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 Name: 1-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2R,4S)-1,4-dimethylpyrrolidin-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: 163421921
• Molecular Formula: C30H35ClF3N7O2
• Molecular Weight: 618.10 g/mol
• Exact Mass: 617.25
• IUPAC Name: 1-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2R,4S)-1,4-dimethylpyrrolidin-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+]CC1CN(c2nc(OC[C@H]3C[C@H](C)CN3C)nc3c2CCN(c2cccc(Cl)c2C(F)(F)F)C3)CCN1C(=O)C=C
• InChI: InChI=1S/C30H35ClF3N7O2/c1-5-26(42)41-12-11-40(16-21(41)14-35-3)28-22-9-10-39(25-8-6-7-23(31)27(25)30(32,33)34)17-24(22)36-29(37-28)43-18-20-13-19(2)15-38(20)4/h5-8,19-21H,1,9-18H2,2,4H3/t19-,20+,21?/m0/s1
• InChIKey: QYUBWHRFXKFTLR-MCOCGALXSA-N
• XLogP: 4.55
• TPSA: 69.40 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.10
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2R,4S)-1,4-dimethylpyrrolidin-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-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2R,4S)-1,4-dimethylpyrrolidin-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 163421921) is 1-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2R,4S)-1,4-dimethylpyrrolidin-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-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2R,4S)-1,4-dimethylpyrrolidin-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-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2R,4S)-1,4-dimethylpyrrolidin-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+]CC1CN(c2nc(OC[C@H]3C[C@H](C)CN3C)nc3c2CCN(c2cccc(Cl)c2C(F)(F)F)C3)CCN1C(=O)C=C.

What is the InChIKey of 1-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2R,4S)-1,4-dimethylpyrrolidin-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 QYUBWHRFXKFTLR-MCOCGALXSA-N. The full InChI is InChI=1S/C30H35ClF3N7O2/c1-5-26(42)41-12-11-40(16-21(41)14-35-3)28-22-9-10-39(25-8-6-7-23(31)27(25)30(32,33)34)17-24(22)36-29(37-28)43-18-20-13-19(2)15-38(20)4/h5-8,19-21H,1,9-18H2,2,4H3/t19-,20+,21?/m0/s1.

What are the key properties of 1-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2R,4S)-1,4-dimethylpyrrolidin-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-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2R,4S)-1,4-dimethylpyrrolidin-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 618.10 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2R,4S)-1,4-dimethylpyrrolidin-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 163421921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).