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

C25H28F2N6O2 — CID 137360205

IUPAC2-[(3R)-1-(2,2-difluoroethyl)piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
SMILESCOc1ccc(CNc2nc3ccccc3c3nc([C@@H]4CCCN(CC(F)F)C4)nn23)c(OC)c1
InChIInChI=1S/C25H28F2N6O2/c1-34-18-10-9-16(21(12-18)35-2)13-28-25-29-20-8-4-3-7-19(20)24-30-23(31-33(24)25)17-6-5-11-32(14-17)15-22(26)27/h3-4,7-10,12,17,22H,5-6,11,13-15H2,1-2H3,(H,28,29)/t17-/m1/s1
InChIKeyQPZSRBOMNCJPDS-QGZVFWFLSA-N
MW482.54 g/mol
LogP4.35
Rot. Bonds8

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

2-[(3R)-1-(2,2-difluoroethyl)piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (PubChem CID 137360205) has the molecular formula C25H28F2N6O2 and a molecular weight of 482.54 g/mol. Its IUPAC name is 2-[(3R)-1-(2,2-difluoroethyl)piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.

Molecular Properties

Compound Name2-[(3R)-1-(2,2-difluoroethyl)piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
PubChem CID137360205
Molecular FormulaC25H28F2N6O2
Molecular Weight482.54 g/mol
Exact Mass482.22
IUPAC Name2-[(3R)-1-(2,2-difluoroethyl)piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
SMILESCOc1ccc(CNc2nc3ccccc3c3nc([C@@H]4CCCN(CC(F)F)C4)nn23)c(OC)c1
InChIInChI=1S/C25H28F2N6O2/c1-34-18-10-9-16(21(12-18)35-2)13-28-25-29-20-8-4-3-7-19(20)24-30-23(31-33(24)25)17-6-5-11-32(14-17)15-22(26)27/h3-4,7-10,12,17,22H,5-6,11,13-15H2,1-2H3,(H,28,29)/t17-/m1/s1
InChIKeyQPZSRBOMNCJPDS-QGZVFWFLSA-N
XLogP4.35
TPSA76.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-(2,2-difluoroethyl)piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The IUPAC name of 2-[(3R)-1-(2,2-difluoroethyl)piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (CID 137360205) is 2-[(3R)-1-(2,2-difluoroethyl)piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]-[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]-N-[(2,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The canonical SMILES for 2-[(3R)-1-(2,2-difluoroethyl)piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is COc1ccc(CNc2nc3ccccc3c3nc([C@@H]4CCCN(CC(F)F)C4)nn23)c(OC)c1.
What is the InChIKey of 2-[(3R)-1-(2,2-difluoroethyl)piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The InChIKey is QPZSRBOMNCJPDS-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H28F2N6O2/c1-34-18-10-9-16(21(12-18)35-2)13-28-25-29-20-8-4-3-7-19(20)24-30-23(31-33(24)25)17-6-5-11-32(14-17)15-22(26)27/h3-4,7-10,12,17,22H,5-6,11,13-15H2,1-2H3,(H,28,29)/t17-/m1/s1.
What are the key properties of 2-[(3R)-1-(2,2-difluoroethyl)piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
2-[(3R)-1-(2,2-difluoroethyl)piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine has a molecular weight of 482.54 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-(2,2-difluoroethyl)piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is sourced from PubChem (CID 137360205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).