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

C25H28F3N9O3 — CID 154825743

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

6-[4-[2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]pyrimidine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 154825743) has the molecular formula C25H28F3N9O3 and a molecular weight of 559.55 g/mol. Its IUPAC name is 6-[4-[2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]pyrimidine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-[2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]pyrimidine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 154825743
• Molecular Formula: C25H28F3N9O3
• Molecular Weight: 559.55 g/mol
• Exact Mass: 559.23
• IUPAC Name: 6-[4-[2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]pyrimidine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
• SMILES: N#Cc1ccc(N2CCN(C(=O)c3ccnc(OC[C@@H]4CCCN4C4CNNC(=O)C4C(F)(F)F)n3)CC2)nc1
• InChI: InChI=1S/C25H28F3N9O3/c26-25(27,28)21-19(14-32-34-22(21)38)37-7-1-2-17(37)15-40-24-30-6-5-18(33-24)23(39)36-10-8-35(9-11-36)20-4-3-16(12-29)13-31-20/h3-6,13,17,19,21,32H,1-2,7-11,14-15H2,(H,34,38)/t17-,19?,21?/m0/s1
• InChIKey: ZKOYOAFWTBUJGR-OCDPCBSRSA-N
• XLogP: 0.73
• TPSA: 139.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.55
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 6-[4-[2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]pyrimidine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 154825743) is 6-[4-[2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]pyrimidine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile.

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

The canonical SMILES for 6-[4-[2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]pyrimidine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCN(C(=O)c3ccnc(OC[C@@H]4CCCN4C4CNNC(=O)C4C(F)(F)F)n3)CC2)nc1.

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

The InChIKey is ZKOYOAFWTBUJGR-OCDPCBSRSA-N. The full InChI is InChI=1S/C25H28F3N9O3/c26-25(27,28)21-19(14-32-34-22(21)38)37-7-1-2-17(37)15-40-24-30-6-5-18(33-24)23(39)36-10-8-35(9-11-36)20-4-3-16(12-29)13-31-20/h3-6,13,17,19,21,32H,1-2,7-11,14-15H2,(H,34,38)/t17-,19?,21?/m0/s1.

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

6-[4-[2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]pyrimidine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 559.55 g/mol, XLogP of 0.73, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]pyrimidine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 154825743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).