2-[(3R)-1-(1-tert-butylpyrazol-4-yl)pyrrolidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine

C21H26N8O — CID 167359079

IUPAC2-[(3R)-1-(1-tert-butylpyrazol-4-yl)pyrrolidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
SMILESCOc1cccc2c1nc(N)n1nc([C@@H]3CCN(c4cnn(C(C)(C)C)c4)C3)nc21
InChIInChI=1S/C21H26N8O/c1-21(2,3)28-12-14(10-23-28)27-9-8-13(11-27)18-25-19-15-6-5-7-16(30-4)17(15)24-20(22)29(19)26-18/h5-7,10,12-13H,8-9,11H2,1-4H3,(H2,22,24)/t13-/m1/s1
InChIKeyILZYJAYXBWJJNL-CYBMUJFWSA-N
MW406.49 g/mol
LogP2.81
Rot. Bonds3

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

2-[(3R)-1-(1-tert-butylpyrazol-4-yl)pyrrolidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (PubChem CID 167359079) has the molecular formula C21H26N8O and a molecular weight of 406.49 g/mol. Its IUPAC name is 2-[(3R)-1-(1-tert-butylpyrazol-4-yl)pyrrolidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.

Molecular Properties

Compound Name2-[(3R)-1-(1-tert-butylpyrazol-4-yl)pyrrolidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
PubChem CID167359079
Molecular FormulaC21H26N8O
Molecular Weight406.49 g/mol
Exact Mass406.22
IUPAC Name2-[(3R)-1-(1-tert-butylpyrazol-4-yl)pyrrolidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
SMILESCOc1cccc2c1nc(N)n1nc([C@@H]3CCN(c4cnn(C(C)(C)C)c4)C3)nc21
InChIInChI=1S/C21H26N8O/c1-21(2,3)28-12-14(10-23-28)27-9-8-13(11-27)18-25-19-15-6-5-7-16(30-4)17(15)24-20(22)29(19)26-18/h5-7,10,12-13H,8-9,11H2,1-4H3,(H2,22,24)/t13-/m1/s1
InChIKeyILZYJAYXBWJJNL-CYBMUJFWSA-N
XLogP2.81
TPSA99.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[4-[(3R)-3-(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]-N-cyclobutyl-2-methylpropanamide
CID 167359215
7-methoxy-2-[(3R)-1-phenylpiperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 155926715
3-[[4-[(3R)-3-(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]methyl]pentan-3-ol
CID 167359163
7-methoxy-2-[1-[1-(methylsulfonylmethyl)pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 146597572
7-methoxy-2-[(3R)-1-[1-(2-methoxycyclopentyl)pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 167359269
7-methoxy-2-[(3R)-1-[1-[(3S)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 167359235
7-methoxy-2-[(3R)-1-[1-(methylsulfonylmethyl)pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 146597571
7-methoxy-2-[(3R)-1-[1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 167359063
2-cyclobutyl-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 169150760
5-[(3R)-3-(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]-1-cyclopropylpyridin-2-one
CID 167359059
2-[(3R,6S)-1-(1-cyclopropylpyrazol-4-yl)-6-methylpiperidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 176511081
1-[4-[(3R)-3-(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]triazol-1-yl]-2-methylpropan-2-ol
CID 167359094

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-(1-tert-butylpyrazol-4-yl)pyrrolidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The IUPAC name of 2-[(3R)-1-(1-tert-butylpyrazol-4-yl)pyrrolidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (CID 167359079) is 2-[(3R)-1-(1-tert-butylpyrazol-4-yl)pyrrolidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.
What is the SMILES notation for 2-[(3R)-1-(1-tert-butylpyrazol-4-yl)pyrrolidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The canonical SMILES for 2-[(3R)-1-(1-tert-butylpyrazol-4-yl)pyrrolidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is COc1cccc2c1nc(N)n1nc([C@@H]3CCN(c4cnn(C(C)(C)C)c4)C3)nc21.
What is the InChIKey of 2-[(3R)-1-(1-tert-butylpyrazol-4-yl)pyrrolidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The InChIKey is ILZYJAYXBWJJNL-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H26N8O/c1-21(2,3)28-12-14(10-23-28)27-9-8-13(11-27)18-25-19-15-6-5-7-16(30-4)17(15)24-20(22)29(19)26-18/h5-7,10,12-13H,8-9,11H2,1-4H3,(H2,22,24)/t13-/m1/s1.
What are the key properties of 2-[(3R)-1-(1-tert-butylpyrazol-4-yl)pyrrolidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
2-[(3R)-1-(1-tert-butylpyrazol-4-yl)pyrrolidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine has a molecular weight of 406.49 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-(1-tert-butylpyrazol-4-yl)pyrrolidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is sourced from PubChem (CID 167359079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).