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

C29H34F3N7O3 — CID 134326210

About 2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[2-(trifluoromethoxy)phenyl]-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-[2-(trifluoromethoxy)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 134326210) has the molecular formula C29H34F3N7O3 and a molecular weight of 585.63 g/mol. Its IUPAC name is 2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[2-(trifluoromethoxy)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-methylpyrrolidin-2-yl)methoxy]-7-[2-(trifluoromethoxy)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 134326210
• Molecular Formula: C29H34F3N7O3
• Molecular Weight: 585.63 g/mol
• Exact Mass: 585.27
• IUPAC Name: 2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[2-(trifluoromethoxy)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(OCC3CCCN3C)nc3c2CCN(c2ccccc2OC(F)(F)F)C3)CC1CC#N
• InChI: InChI=1S/C29H34F3N7O3/c1-3-26(40)39-16-15-38(17-20(39)10-12-33)27-22-11-14-37(24-8-4-5-9-25(24)42-29(30,31)32)18-23(22)34-28(35-27)41-19-21-7-6-13-36(21)2/h3-5,8-9,20-21H,1,6-7,10-11,13-19H2,2H3
• InChIKey: WALXKNUIXQWICD-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 98.06 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.63
LogP ≤ 5	3.53
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-[2-(trifluoromethoxy)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-methylpyrrolidin-2-yl)methoxy]-7-[2-(trifluoromethoxy)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 134326210) is 2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[2-(trifluoromethoxy)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-methylpyrrolidin-2-yl)methoxy]-7-[2-(trifluoromethoxy)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-methylpyrrolidin-2-yl)methoxy]-7-[2-(trifluoromethoxy)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(OCC3CCCN3C)nc3c2CCN(c2ccccc2OC(F)(F)F)C3)CC1CC#N.

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

The InChIKey is WALXKNUIXQWICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N7O3/c1-3-26(40)39-16-15-38(17-20(39)10-12-33)27-22-11-14-37(24-8-4-5-9-25(24)42-29(30,31)32)18-23(22)34-28(35-27)41-19-21-7-6-13-36(21)2/h3-5,8-9,20-21H,1,6-7,10-11,13-19H2,2H3.

What are the key properties of 2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[2-(trifluoromethoxy)phenyl]-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-[2-(trifluoromethoxy)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 585.63 g/mol, XLogP of 3.53, 8 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-[2-(trifluoromethoxy)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 134326210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).