2-[(3R)-1-(2,2-difluoroethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine

C16H18F2N6 — CID 137360099

IUPAC2-[(3R)-1-(2,2-difluoroethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
SMILESNc1nc2ccccc2c2nc([C@@H]3CCCN(CC(F)F)C3)nn12
InChIInChI=1S/C16H18F2N6/c17-13(18)9-23-7-3-4-10(8-23)14-21-15-11-5-1-2-6-12(11)20-16(19)24(15)22-14/h1-2,5-6,10,13H,3-4,7-9H2,(H2,19,20)/t10-/m1/s1
InChIKeyCINSLZLPUPSQNL-SNVBAGLBSA-N
MW332.36 g/mol
LogP2.30
Rot. Bonds3

About 2-[(3R)-1-(2,2-difluoroethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine

2-[(3R)-1-(2,2-difluoroethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (PubChem CID 137360099) has the molecular formula C16H18F2N6 and a molecular weight of 332.36 g/mol. Its IUPAC name is 2-[(3R)-1-(2,2-difluoroethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.

Molecular Properties

Compound Name2-[(3R)-1-(2,2-difluoroethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
PubChem CID137360099
Molecular FormulaC16H18F2N6
Molecular Weight332.36 g/mol
Exact Mass332.16
IUPAC Name2-[(3R)-1-(2,2-difluoroethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
SMILESNc1nc2ccccc2c2nc([C@@H]3CCCN(CC(F)F)C3)nn12
InChIInChI=1S/C16H18F2N6/c17-13(18)9-23-7-3-4-10(8-23)14-21-15-11-5-1-2-6-12(11)20-16(19)24(15)22-14/h1-2,5-6,10,13H,3-4,7-9H2,(H2,19,20)/t10-/m1/s1
InChIKeyCINSLZLPUPSQNL-SNVBAGLBSA-N
XLogP2.30
TPSA72.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-(2,2-difluoroethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The IUPAC name of 2-[(3R)-1-(2,2-difluoroethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (CID 137360099) is 2-[(3R)-1-(2,2-difluoroethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.
What is the SMILES notation for 2-[(3R)-1-(2,2-difluoroethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The canonical SMILES for 2-[(3R)-1-(2,2-difluoroethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is Nc1nc2ccccc2c2nc([C@@H]3CCCN(CC(F)F)C3)nn12.
What is the InChIKey of 2-[(3R)-1-(2,2-difluoroethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The InChIKey is CINSLZLPUPSQNL-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H18F2N6/c17-13(18)9-23-7-3-4-10(8-23)14-21-15-11-5-1-2-6-12(11)20-16(19)24(15)22-14/h1-2,5-6,10,13H,3-4,7-9H2,(H2,19,20)/t10-/m1/s1.
What are the key properties of 2-[(3R)-1-(2,2-difluoroethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
2-[(3R)-1-(2,2-difluoroethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine has a molecular weight of 332.36 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-(2,2-difluoroethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is sourced from PubChem (CID 137360099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).