2-[(3R)-1-(2-cyclopropyl-3,3,3-trifluoropropyl)piperidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine

C21H25F3N6O — CID 155257574

IUPAC2-[(3R)-1-(2-cyclopropyl-3,3,3-trifluoropropyl)piperidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
SMILESCOc1cccc2c1nc(N)n1nc([C@@H]3CCCN(CC(C4CC4)C(F)(F)F)C3)nc21
InChIInChI=1S/C21H25F3N6O/c1-31-16-6-2-5-14-17(16)26-20(25)30-19(14)27-18(28-30)13-4-3-9-29(10-13)11-15(12-7-8-12)21(22,23)24/h2,5-6,12-13,15H,3-4,7-11H2,1H3,(H2,25,26)/t13-,15?/m1/s1
InChIKeyBJWMDWVLNFDKST-AFYYWNPRSA-N
MW434.47 g/mol
LogP3.64
Rot. Bonds5

About 2-[(3R)-1-(2-cyclopropyl-3,3,3-trifluoropropyl)piperidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine

2-[(3R)-1-(2-cyclopropyl-3,3,3-trifluoropropyl)piperidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (PubChem CID 155257574) has the molecular formula C21H25F3N6O and a molecular weight of 434.47 g/mol. Its IUPAC name is 2-[(3R)-1-(2-cyclopropyl-3,3,3-trifluoropropyl)piperidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.

Molecular Properties

Compound Name2-[(3R)-1-(2-cyclopropyl-3,3,3-trifluoropropyl)piperidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
PubChem CID155257574
Molecular FormulaC21H25F3N6O
Molecular Weight434.47 g/mol
Exact Mass434.20
IUPAC Name2-[(3R)-1-(2-cyclopropyl-3,3,3-trifluoropropyl)piperidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
SMILESCOc1cccc2c1nc(N)n1nc([C@@H]3CCCN(CC(C4CC4)C(F)(F)F)C3)nc21
InChIInChI=1S/C21H25F3N6O/c1-31-16-6-2-5-14-17(16)26-20(25)30-19(14)27-18(28-30)13-4-3-9-29(10-13)11-15(12-7-8-12)21(22,23)24/h2,5-6,12-13,15H,3-4,7-11H2,1H3,(H2,25,26)/t13-,15?/m1/s1
InChIKeyBJWMDWVLNFDKST-AFYYWNPRSA-N
XLogP3.64
TPSA81.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-(2-cyclopropyl-3,3,3-trifluoropropyl)piperidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The IUPAC name of 2-[(3R)-1-(2-cyclopropyl-3,3,3-trifluoropropyl)piperidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (CID 155257574) is 2-[(3R)-1-(2-cyclopropyl-3,3,3-trifluoropropyl)piperidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.
What is the SMILES notation for 2-[(3R)-1-(2-cyclopropyl-3,3,3-trifluoropropyl)piperidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The canonical SMILES for 2-[(3R)-1-(2-cyclopropyl-3,3,3-trifluoropropyl)piperidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is COc1cccc2c1nc(N)n1nc([C@@H]3CCCN(CC(C4CC4)C(F)(F)F)C3)nc21.
What is the InChIKey of 2-[(3R)-1-(2-cyclopropyl-3,3,3-trifluoropropyl)piperidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The InChIKey is BJWMDWVLNFDKST-AFYYWNPRSA-N. The full InChI is InChI=1S/C21H25F3N6O/c1-31-16-6-2-5-14-17(16)26-20(25)30-19(14)27-18(28-30)13-4-3-9-29(10-13)11-15(12-7-8-12)21(22,23)24/h2,5-6,12-13,15H,3-4,7-11H2,1H3,(H2,25,26)/t13-,15?/m1/s1.
What are the key properties of 2-[(3R)-1-(2-cyclopropyl-3,3,3-trifluoropropyl)piperidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
2-[(3R)-1-(2-cyclopropyl-3,3,3-trifluoropropyl)piperidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine has a molecular weight of 434.47 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-(2-cyclopropyl-3,3,3-trifluoropropyl)piperidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is sourced from PubChem (CID 155257574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).