5-[[4-[3-(methylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile

C15H16F3N7 — CID 152717691

IUPAC5-[[4-[3-(methylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile
SMILESCNCCCNc1nc(Nc2ccc(C#N)nc2)ncc1C(F)(F)F
InChIInChI=1S/C15H16F3N7/c1-20-5-2-6-21-13-12(15(16,17)18)9-23-14(25-13)24-11-4-3-10(7-19)22-8-11/h3-4,8-9,20H,2,5-6H2,1H3,(H2,21,23,24,25)
InChIKeyZUYKSQXQOPJCMX-UHFFFAOYSA-N
MW351.34 g/mol
LogP2.53
Rot. Bonds7

About 5-[[4-[3-(methylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile

5-[[4-[3-(methylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile (PubChem CID 152717691) has the molecular formula C15H16F3N7 and a molecular weight of 351.34 g/mol. Its IUPAC name is 5-[[4-[3-(methylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[[4-[3-(methylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile
PubChem CID152717691
Molecular FormulaC15H16F3N7
Molecular Weight351.34 g/mol
Exact Mass351.14
IUPAC Name5-[[4-[3-(methylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile
SMILESCNCCCNc1nc(Nc2ccc(C#N)nc2)ncc1C(F)(F)F
InChIInChI=1S/C15H16F3N7/c1-20-5-2-6-21-13-12(15(16,17)18)9-23-14(25-13)24-11-4-3-10(7-19)22-8-11/h3-4,8-9,20H,2,5-6H2,1H3,(H2,21,23,24,25)
InChIKeyZUYKSQXQOPJCMX-UHFFFAOYSA-N
XLogP2.53
TPSA98.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.34
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[3-(methylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile?
The IUPAC name of 5-[[4-[3-(methylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile (CID 152717691) is 5-[[4-[3-(methylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[[4-[3-(methylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile?
The canonical SMILES for 5-[[4-[3-(methylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile is CNCCCNc1nc(Nc2ccc(C#N)nc2)ncc1C(F)(F)F.
What is the InChIKey of 5-[[4-[3-(methylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile?
The InChIKey is ZUYKSQXQOPJCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N7/c1-20-5-2-6-21-13-12(15(16,17)18)9-23-14(25-13)24-11-4-3-10(7-19)22-8-11/h3-4,8-9,20H,2,5-6H2,1H3,(H2,21,23,24,25).
What are the key properties of 5-[[4-[3-(methylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile?
5-[[4-[3-(methylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile has a molecular weight of 351.34 g/mol, XLogP of 2.53, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[3-(methylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile is sourced from PubChem (CID 152717691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).