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

C16H18F3N7 — CID 151995258

IUPAC5-[[4-[3-(methylamino)butylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile
SMILESCNC(C)CCNc1nc(Nc2ccc(C#N)nc2)ncc1C(F)(F)F
InChIInChI=1S/C16H18F3N7/c1-10(21-2)5-6-22-14-13(16(17,18)19)9-24-15(26-14)25-12-4-3-11(7-20)23-8-12/h3-4,8-10,21H,5-6H2,1-2H3,(H2,22,24,25,26)
InChIKeyUFNGZAXLGBTEDK-UHFFFAOYSA-N
MW365.36 g/mol
LogP2.92
Rot. Bonds7

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

5-[[4-[3-(methylamino)butylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile (PubChem CID 151995258) has the molecular formula C16H18F3N7 and a molecular weight of 365.36 g/mol. Its IUPAC name is 5-[[4-[3-(methylamino)butylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[[4-[3-(methylamino)butylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile
PubChem CID151995258
Molecular FormulaC16H18F3N7
Molecular Weight365.36 g/mol
Exact Mass365.16
IUPAC Name5-[[4-[3-(methylamino)butylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile
SMILESCNC(C)CCNc1nc(Nc2ccc(C#N)nc2)ncc1C(F)(F)F
InChIInChI=1S/C16H18F3N7/c1-10(21-2)5-6-22-14-13(16(17,18)19)9-24-15(26-14)25-12-4-3-11(7-20)23-8-12/h3-4,8-10,21H,5-6H2,1-2H3,(H2,22,24,25,26)
InChIKeyUFNGZAXLGBTEDK-UHFFFAOYSA-N
XLogP2.92
TPSA98.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[3-(methylamino)butylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile?
The IUPAC name of 5-[[4-[3-(methylamino)butylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile (CID 151995258) is 5-[[4-[3-(methylamino)butylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[[4-[3-(methylamino)butylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile?
The canonical SMILES for 5-[[4-[3-(methylamino)butylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile is CNC(C)CCNc1nc(Nc2ccc(C#N)nc2)ncc1C(F)(F)F.
What is the InChIKey of 5-[[4-[3-(methylamino)butylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile?
The InChIKey is UFNGZAXLGBTEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N7/c1-10(21-2)5-6-22-14-13(16(17,18)19)9-24-15(26-14)25-12-4-3-11(7-20)23-8-12/h3-4,8-10,21H,5-6H2,1-2H3,(H2,22,24,25,26).
What are the key properties of 5-[[4-[3-(methylamino)butylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile?
5-[[4-[3-(methylamino)butylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile has a molecular weight of 365.36 g/mol, XLogP of 2.92, 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)butylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile is sourced from PubChem (CID 151995258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).