6-[2-[[7-benzyl-2-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile

C29H26F3N7 — CID 10174799

About 6-[2-[[7-benzyl-2-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile

6-[2-[[7-benzyl-2-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile (PubChem CID 10174799) has the molecular formula C29H26F3N7 and a molecular weight of 529.57 g/mol. Its IUPAC name is 6-[2-[[7-benzyl-2-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[2-[[7-benzyl-2-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile
• PubChem CID: 10174799
• Molecular Formula: C29H26F3N7
• Molecular Weight: 529.57 g/mol
• Exact Mass: 529.22
• IUPAC Name: 6-[2-[[7-benzyl-2-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile
• SMILES: N#Cc1ccc(NCCNc2nc(-c3ccccc3C(F)(F)F)nc3c2CCN(Cc2ccccc2)C3)nc1
• InChI: InChI=1S/C29H26F3N7/c30-29(31,32)24-9-5-4-8-22(24)28-37-25-19-39(18-20-6-2-1-3-7-20)15-12-23(25)27(38-28)35-14-13-34-26-11-10-21(16-33)17-36-26/h1-11,17H,12-15,18-19H2,(H,34,36)(H,35,37,38)
• InChIKey: PUNAVBJOVCYUQC-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 89.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.57
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[7-benzyl-2-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile?

The IUPAC name of 6-[2-[[7-benzyl-2-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile (CID 10174799) is 6-[2-[[7-benzyl-2-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[2-[[7-benzyl-2-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile?

The canonical SMILES for 6-[2-[[7-benzyl-2-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile is N#Cc1ccc(NCCNc2nc(-c3ccccc3C(F)(F)F)nc3c2CCN(Cc2ccccc2)C3)nc1.

What is the InChIKey of 6-[2-[[7-benzyl-2-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile?

The InChIKey is PUNAVBJOVCYUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N7/c30-29(31,32)24-9-5-4-8-22(24)28-37-25-19-39(18-20-6-2-1-3-7-20)15-12-23(25)27(38-28)35-14-13-34-26-11-10-21(16-33)17-36-26/h1-11,17H,12-15,18-19H2,(H,34,36)(H,35,37,38).

What are the key properties of 6-[2-[[7-benzyl-2-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile?

6-[2-[[7-benzyl-2-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile has a molecular weight of 529.57 g/mol, XLogP of 5.51, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[[7-benzyl-2-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile is sourced from PubChem (CID 10174799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).