6-[4-[2-[[2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyrimidine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile

C29H28F3N9O3 — CID 154826056

About 6-[4-[2-[[2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyrimidine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile

6-[4-[2-[[2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyrimidine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 154826056) has the molecular formula C29H28F3N9O3 and a molecular weight of 607.60 g/mol. Its IUPAC name is 6-[4-[2-[[2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyrimidine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-[2-[[2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyrimidine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 154826056
• Molecular Formula: C29H28F3N9O3
• Molecular Weight: 607.60 g/mol
• Exact Mass: 607.23
• IUPAC Name: 6-[4-[2-[[2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyrimidine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
• SMILES: N#Cc1ccc(N2CCN(C(=O)c3ccnc(OCC4c5ccccc5CN4C4CNNC(=O)C4C(F)(F)F)n3)CC2)nc1
• InChI: InChI=1S/C29H28F3N9O3/c30-29(31,32)25-22(15-36-38-26(25)42)41-16-19-3-1-2-4-20(19)23(41)17-44-28-34-8-7-21(37-28)27(43)40-11-9-39(10-12-40)24-6-5-18(13-33)14-35-24/h1-8,14,22-23,25,36H,9-12,15-17H2,(H,38,42)
• InChIKey: MVDRALLUGCAUMD-UHFFFAOYSA-N
• XLogP: 1.82
• TPSA: 139.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.60
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[[2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyrimidine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?

The IUPAC name of 6-[4-[2-[[2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyrimidine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 154826056) is 6-[4-[2-[[2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyrimidine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[4-[2-[[2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyrimidine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?

The canonical SMILES for 6-[4-[2-[[2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyrimidine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCN(C(=O)c3ccnc(OCC4c5ccccc5CN4C4CNNC(=O)C4C(F)(F)F)n3)CC2)nc1.

What is the InChIKey of 6-[4-[2-[[2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyrimidine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?

The InChIKey is MVDRALLUGCAUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N9O3/c30-29(31,32)25-22(15-36-38-26(25)42)41-16-19-3-1-2-4-20(19)23(41)17-44-28-34-8-7-21(37-28)27(43)40-11-9-39(10-12-40)24-6-5-18(13-33)14-35-24/h1-8,14,22-23,25,36H,9-12,15-17H2,(H,38,42).

What are the key properties of 6-[4-[2-[[2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyrimidine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?

6-[4-[2-[[2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyrimidine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 607.60 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[2-[[2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyrimidine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 154826056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).