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

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 Name: 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
• Molecular Formula: C₃₃H₃₈F₅N₇O₂
• Molecular Weight: 659.70 g/mol
• Exact Mass: 659.30
• IUPAC Name: 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
• SMILES: C=CC(=O)N1CCN(c2nc(OCC3(CN4CCC(F)(F)C4)CC3)nc3c2CCN(c2cccc(C)c2C(F)(F)F)C3)CC1CC#N
• InChI: 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
• InChIKey: YEUYZWCPLSKEDF-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 88.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.70
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

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).

Sources

• PubChem CID 155794251 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.