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

C18H20F3N7 — CID 150886163

IUPAC5-[[4-[3-(cyclobutylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile
SMILESN#Cc1ccc(Nc2ncc(C(F)(F)F)c(NCCCNC3CCC3)n2)cn1
InChIInChI=1S/C18H20F3N7/c19-18(20,21)15-11-26-17(27-14-6-5-13(9-22)25-10-14)28-16(15)24-8-2-7-23-12-3-1-4-12/h5-6,10-12,23H,1-4,7-8H2,(H2,24,26,27,28)
InChIKeyKXASWEQZHZGQCY-UHFFFAOYSA-N
MW391.40 g/mol
LogP3.45
Rot. Bonds8

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

5-[[4-[3-(cyclobutylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile (PubChem CID 150886163) has the molecular formula C18H20F3N7 and a molecular weight of 391.40 g/mol. Its IUPAC name is 5-[[4-[3-(cyclobutylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[[4-[3-(cyclobutylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile
PubChem CID150886163
Molecular FormulaC18H20F3N7
Molecular Weight391.40 g/mol
Exact Mass391.17
IUPAC Name5-[[4-[3-(cyclobutylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile
SMILESN#Cc1ccc(Nc2ncc(C(F)(F)F)c(NCCCNC3CCC3)n2)cn1
InChIInChI=1S/C18H20F3N7/c19-18(20,21)15-11-26-17(27-14-6-5-13(9-22)25-10-14)28-16(15)24-8-2-7-23-12-3-1-4-12/h5-6,10-12,23H,1-4,7-8H2,(H2,24,26,27,28)
InChIKeyKXASWEQZHZGQCY-UHFFFAOYSA-N
XLogP3.45
TPSA98.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 53.45
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-(cyclobutylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile?
The IUPAC name of 5-[[4-[3-(cyclobutylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile (CID 150886163) is 5-[[4-[3-(cyclobutylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[[4-[3-(cyclobutylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile?
The canonical SMILES for 5-[[4-[3-(cyclobutylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile is N#Cc1ccc(Nc2ncc(C(F)(F)F)c(NCCCNC3CCC3)n2)cn1.
What is the InChIKey of 5-[[4-[3-(cyclobutylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile?
The InChIKey is KXASWEQZHZGQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N7/c19-18(20,21)15-11-26-17(27-14-6-5-13(9-22)25-10-14)28-16(15)24-8-2-7-23-12-3-1-4-12/h5-6,10-12,23H,1-4,7-8H2,(H2,24,26,27,28).
What are the key properties of 5-[[4-[3-(cyclobutylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile?
5-[[4-[3-(cyclobutylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile has a molecular weight of 391.40 g/mol, XLogP of 3.45, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[3-(cyclobutylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile is sourced from PubChem (CID 150886163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).