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

C28H33F3N8O2 — CID 134325781

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

2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[3-(trifluoromethyl)-4-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 134325781) has the molecular formula C28H33F3N8O2 and a molecular weight of 570.62 g/mol. Its IUPAC name is 2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[3-(trifluoromethyl)-4-pyridinyl]-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-methylpyrrolidin-2-yl)methoxy]-7-[3-(trifluoromethyl)-4-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 134325781
• Molecular Formula: C28H33F3N8O2
• Molecular Weight: 570.62 g/mol
• Exact Mass: 570.27
• IUPAC Name: 2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[3-(trifluoromethyl)-4-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OCC3CCCN3C)nc3c2CCN(c2ccncc2C(F)(F)F)C3)CC1CC#N
• InChI: InChI=1S/C28H33F3N8O2/c1-3-25(40)39-14-13-38(16-19(39)6-9-32)26-21-8-12-37(24-7-10-33-15-22(24)28(29,30)31)17-23(21)34-27(35-26)41-18-20-5-4-11-36(20)2/h3,7,10,15,19-20H,1,4-6,8,11-14,16-18H2,2H3
• InChIKey: PTORGSDRCPNERO-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 101.72 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.62
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-methylpyrrolidin-2-yl)methoxy]-7-[3-(trifluoromethyl)-4-pyridinyl]-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-methylpyrrolidin-2-yl)methoxy]-7-[3-(trifluoromethyl)-4-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 134325781) is 2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[3-(trifluoromethyl)-4-pyridinyl]-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-methylpyrrolidin-2-yl)methoxy]-7-[3-(trifluoromethyl)-4-pyridinyl]-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-methylpyrrolidin-2-yl)methoxy]-7-[3-(trifluoromethyl)-4-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OCC3CCCN3C)nc3c2CCN(c2ccncc2C(F)(F)F)C3)CC1CC#N.

What is the InChIKey of 2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[3-(trifluoromethyl)-4-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is PTORGSDRCPNERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N8O2/c1-3-25(40)39-14-13-38(16-19(39)6-9-32)26-21-8-12-37(24-7-10-33-15-22(24)28(29,30)31)17-23(21)34-27(35-26)41-18-20-5-4-11-36(20)2/h3,7,10,15,19-20H,1,4-6,8,11-14,16-18H2,2H3.

What are the key properties of 2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[3-(trifluoromethyl)-4-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[3-(trifluoromethyl)-4-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 570.62 g/mol, XLogP of 3.04, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[3-(trifluoromethyl)-4-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 134325781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).