5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-(1-methylpiperidin-4-yl)oxypyridine-2-carbonitrile

C18H20F3N7O — CID 164608965

IUPAC5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-(1-methylpiperidin-4-yl)oxypyridine-2-carbonitrile
SMILESCNc1nc(Nc2cnc(C#N)c(OC3CCN(C)CC3)c2)ncc1C(F)(F)F
InChIInChI=1S/C18H20F3N7O/c1-23-16-13(18(19,20)21)10-25-17(27-16)26-11-7-15(14(8-22)24-9-11)29-12-3-5-28(2)6-4-12/h7,9-10,12H,3-6H2,1-2H3,(H2,23,25,26,27)
InChIKeyKBZCCCHZGVAWFC-UHFFFAOYSA-N
MW407.40 g/mol
LogP3.02
Rot. Bonds5

About 5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-(1-methylpiperidin-4-yl)oxypyridine-2-carbonitrile

5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-(1-methylpiperidin-4-yl)oxypyridine-2-carbonitrile (PubChem CID 164608965) has the molecular formula C18H20F3N7O and a molecular weight of 407.40 g/mol. Its IUPAC name is 5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-(1-methylpiperidin-4-yl)oxypyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-(1-methylpiperidin-4-yl)oxypyridine-2-carbonitrile
PubChem CID164608965
Molecular FormulaC18H20F3N7O
Molecular Weight407.40 g/mol
Exact Mass407.17
IUPAC Name5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-(1-methylpiperidin-4-yl)oxypyridine-2-carbonitrile
SMILESCNc1nc(Nc2cnc(C#N)c(OC3CCN(C)CC3)c2)ncc1C(F)(F)F
InChIInChI=1S/C18H20F3N7O/c1-23-16-13(18(19,20)21)10-25-17(27-16)26-11-7-15(14(8-22)24-9-11)29-12-3-5-28(2)6-4-12/h7,9-10,12H,3-6H2,1-2H3,(H2,23,25,26,27)
InChIKeyKBZCCCHZGVAWFC-UHFFFAOYSA-N
XLogP3.02
TPSA98.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-(1-methylpiperidin-4-yl)oxypyridine-2-carbonitrile?
The IUPAC name of 5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-(1-methylpiperidin-4-yl)oxypyridine-2-carbonitrile (CID 164608965) is 5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-(1-methylpiperidin-4-yl)oxypyridine-2-carbonitrile.
What is the SMILES notation for 5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-(1-methylpiperidin-4-yl)oxypyridine-2-carbonitrile?
The canonical SMILES for 5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-(1-methylpiperidin-4-yl)oxypyridine-2-carbonitrile is CNc1nc(Nc2cnc(C#N)c(OC3CCN(C)CC3)c2)ncc1C(F)(F)F.
What is the InChIKey of 5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-(1-methylpiperidin-4-yl)oxypyridine-2-carbonitrile?
The InChIKey is KBZCCCHZGVAWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N7O/c1-23-16-13(18(19,20)21)10-25-17(27-16)26-11-7-15(14(8-22)24-9-11)29-12-3-5-28(2)6-4-12/h7,9-10,12H,3-6H2,1-2H3,(H2,23,25,26,27).
What are the key properties of 5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-(1-methylpiperidin-4-yl)oxypyridine-2-carbonitrile?
5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-(1-methylpiperidin-4-yl)oxypyridine-2-carbonitrile has a molecular weight of 407.40 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-(1-methylpiperidin-4-yl)oxypyridine-2-carbonitrile is sourced from PubChem (CID 164608965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).