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

C20H24N8O3S — CID 146597571

IUPAC7-methoxy-2-[(3R)-1-[1-(methylsulfonylmethyl)pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
SMILESCOc1cccc2c1nc(N)n1nc([C@@H]3CCCN(c4cnn(CS(C)(=O)=O)c4)C3)nc21
InChIInChI=1S/C20H24N8O3S/c1-31-16-7-3-6-15-17(16)23-20(21)28-19(15)24-18(25-28)13-5-4-8-26(10-13)14-9-22-27(11-14)12-32(2,29)30/h3,6-7,9,11,13H,4-5,8,10,12H2,1-2H3,(H2,21,23)/t13-/m1/s1
InChIKeyBWSIZJWANJGOEO-CYBMUJFWSA-N
MW456.53 g/mol
LogP1.45
Rot. Bonds5

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

7-methoxy-2-[(3R)-1-[1-(methylsulfonylmethyl)pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (PubChem CID 146597571) has the molecular formula C20H24N8O3S and a molecular weight of 456.53 g/mol. Its IUPAC name is 7-methoxy-2-[(3R)-1-[1-(methylsulfonylmethyl)pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.

Molecular Properties

Compound Name7-methoxy-2-[(3R)-1-[1-(methylsulfonylmethyl)pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
PubChem CID146597571
Molecular FormulaC20H24N8O3S
Molecular Weight456.53 g/mol
Exact Mass456.17
IUPAC Name7-methoxy-2-[(3R)-1-[1-(methylsulfonylmethyl)pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
SMILESCOc1cccc2c1nc(N)n1nc([C@@H]3CCCN(c4cnn(CS(C)(=O)=O)c4)C3)nc21
InChIInChI=1S/C20H24N8O3S/c1-31-16-7-3-6-15-17(16)23-20(21)28-19(15)24-18(25-28)13-5-4-8-26(10-13)14-9-22-27(11-14)12-32(2,29)30/h3,6-7,9,11,13H,4-5,8,10,12H2,1-2H3,(H2,21,23)/t13-/m1/s1
InChIKeyBWSIZJWANJGOEO-CYBMUJFWSA-N
XLogP1.45
TPSA133.53 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.53
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-2-[(3R)-1-[1-(methylsulfonylmethyl)pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The IUPAC name of 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) is 7-methoxy-2-[(3R)-1-[1-(methylsulfonylmethyl)pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.
What is the SMILES notation for 7-methoxy-2-[(3R)-1-[1-(methylsulfonylmethyl)pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The canonical SMILES for 7-methoxy-2-[(3R)-1-[1-(methylsulfonylmethyl)pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is COc1cccc2c1nc(N)n1nc([C@@H]3CCCN(c4cnn(CS(C)(=O)=O)c4)C3)nc21.
What is the InChIKey of 7-methoxy-2-[(3R)-1-[1-(methylsulfonylmethyl)pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The InChIKey is BWSIZJWANJGOEO-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H24N8O3S/c1-31-16-7-3-6-15-17(16)23-20(21)28-19(15)24-18(25-28)13-5-4-8-26(10-13)14-9-22-27(11-14)12-32(2,29)30/h3,6-7,9,11,13H,4-5,8,10,12H2,1-2H3,(H2,21,23)/t13-/m1/s1.
What are the key properties of 7-methoxy-2-[(3R)-1-[1-(methylsulfonylmethyl)pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
7-methoxy-2-[(3R)-1-[1-(methylsulfonylmethyl)pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine has a molecular weight of 456.53 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-2-[(3R)-1-[1-(methylsulfonylmethyl)pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is sourced from PubChem (CID 146597571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).