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

C15H16F3N7O — CID 150997095

IUPAC3-(3-aminopropoxy)-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile
SMILESCNc1nc(Nc2cnc(C#N)c(OCCCN)c2)ncc1C(F)(F)F
InChIInChI=1S/C15H16F3N7O/c1-21-13-10(15(16,17)18)8-23-14(25-13)24-9-5-12(26-4-2-3-19)11(6-20)22-7-9/h5,7-8H,2-4,19H2,1H3,(H2,21,23,24,25)
InChIKeyLTIDBLPVMKJPON-UHFFFAOYSA-N
MW367.34 g/mol
LogP2.27
Rot. Bonds7

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

3-(3-aminopropoxy)-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile (PubChem CID 150997095) has the molecular formula C15H16F3N7O and a molecular weight of 367.34 g/mol. Its IUPAC name is 3-(3-aminopropoxy)-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-(3-aminopropoxy)-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile
PubChem CID150997095
Molecular FormulaC15H16F3N7O
Molecular Weight367.34 g/mol
Exact Mass367.14
IUPAC Name3-(3-aminopropoxy)-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile
SMILESCNc1nc(Nc2cnc(C#N)c(OCCCN)c2)ncc1C(F)(F)F
InChIInChI=1S/C15H16F3N7O/c1-21-13-10(15(16,17)18)8-23-14(25-13)24-9-5-12(26-4-2-3-19)11(6-20)22-7-9/h5,7-8H,2-4,19H2,1H3,(H2,21,23,24,25)
InChIKeyLTIDBLPVMKJPON-UHFFFAOYSA-N
XLogP2.27
TPSA121.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.34
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 3-(3-aminopropoxy)-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile?
The IUPAC name of 3-(3-aminopropoxy)-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile (CID 150997095) is 3-(3-aminopropoxy)-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile.
What is the SMILES notation for 3-(3-aminopropoxy)-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile?
The canonical SMILES for 3-(3-aminopropoxy)-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile is CNc1nc(Nc2cnc(C#N)c(OCCCN)c2)ncc1C(F)(F)F.
What is the InChIKey of 3-(3-aminopropoxy)-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile?
The InChIKey is LTIDBLPVMKJPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N7O/c1-21-13-10(15(16,17)18)8-23-14(25-13)24-9-5-12(26-4-2-3-19)11(6-20)22-7-9/h5,7-8H,2-4,19H2,1H3,(H2,21,23,24,25).
What are the key properties of 3-(3-aminopropoxy)-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile?
3-(3-aminopropoxy)-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile has a molecular weight of 367.34 g/mol, XLogP of 2.27, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopropoxy)-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile is sourced from PubChem (CID 150997095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).