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

C17H20F3N7 — CID 151391115

IUPAC5-[[4-[3-(propan-2-ylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile
SMILESCC(C)NCCCNc1nc(Nc2ccc(C#N)nc2)ncc1C(F)(F)F
InChIInChI=1S/C17H20F3N7/c1-11(2)22-6-3-7-23-15-14(17(18,19)20)10-25-16(27-15)26-13-5-4-12(8-21)24-9-13/h4-5,9-11,22H,3,6-7H2,1-2H3,(H2,23,25,26,27)
InChIKeyOULTZWQPTUQOPQ-UHFFFAOYSA-N
MW379.39 g/mol
LogP3.31
Rot. Bonds8

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

5-[[4-[3-(propan-2-ylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile (PubChem CID 151391115) has the molecular formula C17H20F3N7 and a molecular weight of 379.39 g/mol. Its IUPAC name is 5-[[4-[3-(propan-2-ylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[[4-[3-(propan-2-ylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile
PubChem CID151391115
Molecular FormulaC17H20F3N7
Molecular Weight379.39 g/mol
Exact Mass379.17
IUPAC Name5-[[4-[3-(propan-2-ylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile
SMILESCC(C)NCCCNc1nc(Nc2ccc(C#N)nc2)ncc1C(F)(F)F
InChIInChI=1S/C17H20F3N7/c1-11(2)22-6-3-7-23-15-14(17(18,19)20)10-25-16(27-15)26-13-5-4-12(8-21)24-9-13/h4-5,9-11,22H,3,6-7H2,1-2H3,(H2,23,25,26,27)
InChIKeyOULTZWQPTUQOPQ-UHFFFAOYSA-N
XLogP3.31
TPSA98.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 53.31
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-(propan-2-ylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile?
The IUPAC name of 5-[[4-[3-(propan-2-ylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile (CID 151391115) is 5-[[4-[3-(propan-2-ylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[[4-[3-(propan-2-ylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile?
The canonical SMILES for 5-[[4-[3-(propan-2-ylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile is CC(C)NCCCNc1nc(Nc2ccc(C#N)nc2)ncc1C(F)(F)F.
What is the InChIKey of 5-[[4-[3-(propan-2-ylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile?
The InChIKey is OULTZWQPTUQOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N7/c1-11(2)22-6-3-7-23-15-14(17(18,19)20)10-25-16(27-15)26-13-5-4-12(8-21)24-9-13/h4-5,9-11,22H,3,6-7H2,1-2H3,(H2,23,25,26,27).
What are the key properties of 5-[[4-[3-(propan-2-ylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile?
5-[[4-[3-(propan-2-ylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile has a molecular weight of 379.39 g/mol, XLogP of 3.31, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[3-(propan-2-ylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile is sourced from PubChem (CID 151391115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).