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

C29H35ClF3N7O2 — CID 145405113

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

2-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;1-methylpyrrolidine (PubChem CID 145405113) has the molecular formula C29H35ClF3N7O2 and a molecular weight of 606.09 g/mol. Its IUPAC name is 2-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;1-methylpyrrolidine.

Molecular Properties

• Compound Name: 2-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;1-methylpyrrolidine
• PubChem CID: 145405113
• Molecular Formula: C29H35ClF3N7O2
• Molecular Weight: 606.09 g/mol
• Exact Mass: 605.25
• IUPAC Name: 2-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;1-methylpyrrolidine
• SMILES: C=CC(=O)N1CCN(c2nc(OC)nc3c2CCN(c2cccc(Cl)c2C(F)(F)F)C3)CC1CC#N.CN1CCCC1
• InChI: InChI=1S/C24H24ClF3N6O2.C5H11N/c1-3-20(35)34-12-11-33(13-15(34)7-9-29)22-16-8-10-32(14-18(16)30-23(31-22)36-2)19-6-4-5-17(25)21(19)24(26,27)28;1-6-4-2-3-5-6/h3-6,15H,1,7-8,10-14H2,2H3;2-5H2,1H3
• InChIKey: MYJALPCKRFRGPU-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 88.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.09
LogP ≤ 5	4.55
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-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;1-methylpyrrolidine?

The IUPAC name of 2-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;1-methylpyrrolidine (CID 145405113) is 2-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;1-methylpyrrolidine.

What is the SMILES notation for 2-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;1-methylpyrrolidine?

The canonical SMILES for 2-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;1-methylpyrrolidine is C=CC(=O)N1CCN(c2nc(OC)nc3c2CCN(c2cccc(Cl)c2C(F)(F)F)C3)CC1CC#N.CN1CCCC1.

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

The InChIKey is MYJALPCKRFRGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF3N6O2.C5H11N/c1-3-20(35)34-12-11-33(13-15(34)7-9-29)22-16-8-10-32(14-18(16)30-23(31-22)36-2)19-6-4-5-17(25)21(19)24(26,27)28;1-6-4-2-3-5-6/h3-6,15H,1,7-8,10-14H2,2H3;2-5H2,1H3.

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

2-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;1-methylpyrrolidine has a molecular weight of 606.09 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;1-methylpyrrolidine is sourced from PubChem (CID 145405113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).