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

C20H23FN8O — CID 167359089

IUPAC2-[(3R)-1-[1-(2-fluoroethyl)pyrazol-4-yl]piperidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
SMILESCOc1cccc2c1nc(N)n1nc([C@@H]3CCCN(c4cnn(CCF)c4)C3)nc21
InChIInChI=1S/C20H23FN8O/c1-30-16-6-2-5-15-17(16)24-20(22)29-19(15)25-18(26-29)13-4-3-8-27(11-13)14-10-23-28(12-14)9-7-21/h2,5-6,10,12-13H,3-4,7-9,11H2,1H3,(H2,22,24)/t13-/m1/s1
InChIKeyWECPTFQURDTRFG-CYBMUJFWSA-N
MW410.46 g/mol
LogP2.42
Rot. Bonds5

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

2-[(3R)-1-[1-(2-fluoroethyl)pyrazol-4-yl]piperidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (PubChem CID 167359089) has the molecular formula C20H23FN8O and a molecular weight of 410.46 g/mol. Its IUPAC name is 2-[(3R)-1-[1-(2-fluoroethyl)pyrazol-4-yl]piperidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.

Molecular Properties

Compound Name2-[(3R)-1-[1-(2-fluoroethyl)pyrazol-4-yl]piperidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
PubChem CID167359089
Molecular FormulaC20H23FN8O
Molecular Weight410.46 g/mol
Exact Mass410.20
IUPAC Name2-[(3R)-1-[1-(2-fluoroethyl)pyrazol-4-yl]piperidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
SMILESCOc1cccc2c1nc(N)n1nc([C@@H]3CCCN(c4cnn(CCF)c4)C3)nc21
InChIInChI=1S/C20H23FN8O/c1-30-16-6-2-5-15-17(16)24-20(22)29-19(15)25-18(26-29)13-4-3-8-27(11-13)14-10-23-28(12-14)9-7-21/h2,5-6,10,12-13H,3-4,7-9,11H2,1H3,(H2,22,24)/t13-/m1/s1
InChIKeyWECPTFQURDTRFG-CYBMUJFWSA-N
XLogP2.42
TPSA99.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[1-(2-fluoroethyl)pyrazol-4-yl]piperidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The IUPAC name of 2-[(3R)-1-[1-(2-fluoroethyl)pyrazol-4-yl]piperidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (CID 167359089) is 2-[(3R)-1-[1-(2-fluoroethyl)pyrazol-4-yl]piperidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.
What is the SMILES notation for 2-[(3R)-1-[1-(2-fluoroethyl)pyrazol-4-yl]piperidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The canonical SMILES for 2-[(3R)-1-[1-(2-fluoroethyl)pyrazol-4-yl]piperidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is COc1cccc2c1nc(N)n1nc([C@@H]3CCCN(c4cnn(CCF)c4)C3)nc21.
What is the InChIKey of 2-[(3R)-1-[1-(2-fluoroethyl)pyrazol-4-yl]piperidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The InChIKey is WECPTFQURDTRFG-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H23FN8O/c1-30-16-6-2-5-15-17(16)24-20(22)29-19(15)25-18(26-29)13-4-3-8-27(11-13)14-10-23-28(12-14)9-7-21/h2,5-6,10,12-13H,3-4,7-9,11H2,1H3,(H2,22,24)/t13-/m1/s1.
What are the key properties of 2-[(3R)-1-[1-(2-fluoroethyl)pyrazol-4-yl]piperidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
2-[(3R)-1-[1-(2-fluoroethyl)pyrazol-4-yl]piperidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine has a molecular weight of 410.46 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-[1-(2-fluoroethyl)pyrazol-4-yl]piperidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is sourced from PubChem (CID 167359089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).