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

C18H21F3N6O — CID 126481044

IUPAC7-methoxy-2-[(3R)-1-(3,3,3-trifluoropropyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
SMILESCOc1cccc2c1nc(N)n1nc([C@@H]3CCCN(CCC(F)(F)F)C3)nc21
InChIInChI=1S/C18H21F3N6O/c1-28-13-6-2-5-12-14(13)23-17(22)27-16(12)24-15(25-27)11-4-3-8-26(10-11)9-7-18(19,20)21/h2,5-6,11H,3-4,7-10H2,1H3,(H2,22,23)/t11-/m1/s1
InChIKeyCIOUUKXDVHLQBK-LLVKDONJSA-N
MW394.40 g/mol
LogP3.00
Rot. Bonds4

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

7-methoxy-2-[(3R)-1-(3,3,3-trifluoropropyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (PubChem CID 126481044) has the molecular formula C18H21F3N6O and a molecular weight of 394.40 g/mol. Its IUPAC name is 7-methoxy-2-[(3R)-1-(3,3,3-trifluoropropyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.

Molecular Properties

Compound Name7-methoxy-2-[(3R)-1-(3,3,3-trifluoropropyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
PubChem CID126481044
Molecular FormulaC18H21F3N6O
Molecular Weight394.40 g/mol
Exact Mass394.17
IUPAC Name7-methoxy-2-[(3R)-1-(3,3,3-trifluoropropyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
SMILESCOc1cccc2c1nc(N)n1nc([C@@H]3CCCN(CCC(F)(F)F)C3)nc21
InChIInChI=1S/C18H21F3N6O/c1-28-13-6-2-5-12-14(13)23-17(22)27-16(12)24-15(25-27)11-4-3-8-26(10-11)9-7-18(19,20)21/h2,5-6,11H,3-4,7-10H2,1H3,(H2,22,23)/t11-/m1/s1
InChIKeyCIOUUKXDVHLQBK-LLVKDONJSA-N
XLogP3.00
TPSA81.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-2-[(3R)-1-(3,3,3-trifluoropropyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The IUPAC name of 7-methoxy-2-[(3R)-1-(3,3,3-trifluoropropyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (CID 126481044) is 7-methoxy-2-[(3R)-1-(3,3,3-trifluoropropyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.
What is the SMILES notation for 7-methoxy-2-[(3R)-1-(3,3,3-trifluoropropyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The canonical SMILES for 7-methoxy-2-[(3R)-1-(3,3,3-trifluoropropyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is COc1cccc2c1nc(N)n1nc([C@@H]3CCCN(CCC(F)(F)F)C3)nc21.
What is the InChIKey of 7-methoxy-2-[(3R)-1-(3,3,3-trifluoropropyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The InChIKey is CIOUUKXDVHLQBK-LLVKDONJSA-N. The full InChI is InChI=1S/C18H21F3N6O/c1-28-13-6-2-5-12-14(13)23-17(22)27-16(12)24-15(25-27)11-4-3-8-26(10-11)9-7-18(19,20)21/h2,5-6,11H,3-4,7-10H2,1H3,(H2,22,23)/t11-/m1/s1.
What are the key properties of 7-methoxy-2-[(3R)-1-(3,3,3-trifluoropropyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
7-methoxy-2-[(3R)-1-(3,3,3-trifluoropropyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine has a molecular weight of 394.40 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-2-[(3R)-1-(3,3,3-trifluoropropyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is sourced from PubChem (CID 126481044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).