(3R)-3-[4-[(3R)-3-(5-amino-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]butan-2-ol

C22H28N8O2 — CID 176511136

IUPAC(3R)-3-[4-[(3R)-3-(5-amino-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]butan-2-ol
SMILESCOc1ccc2c(c1)nc(N)n1nc([C@@H]3CCCN(c4cnn([C@H](C)C(C)O)c4)C3)nc21
InChIInChI=1S/C22H28N8O2/c1-13(14(2)31)29-12-16(10-24-29)28-8-4-5-15(11-28)20-26-21-18-7-6-17(32-3)9-19(18)25-22(23)30(21)27-20/h6-7,9-10,12-15,31H,4-5,8,11H2,1-3H3,(H2,23,25)/t13-,14?,15-/m1/s1
InChIKeyZUABATUVEUDWDY-GIJJTGMTSA-N
MW436.52 g/mol
LogP2.39
Rot. Bonds5

About (3R)-3-[4-[(3R)-3-(5-amino-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]butan-2-ol

(3R)-3-[4-[(3R)-3-(5-amino-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]butan-2-ol (PubChem CID 176511136) has the molecular formula C22H28N8O2 and a molecular weight of 436.52 g/mol. Its IUPAC name is (3R)-3-[4-[(3R)-3-(5-amino-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]butan-2-ol.

Molecular Properties

Compound Name(3R)-3-[4-[(3R)-3-(5-amino-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]butan-2-ol
PubChem CID176511136
Molecular FormulaC22H28N8O2
Molecular Weight436.52 g/mol
Exact Mass436.23
IUPAC Name(3R)-3-[4-[(3R)-3-(5-amino-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]butan-2-ol
SMILESCOc1ccc2c(c1)nc(N)n1nc([C@@H]3CCCN(c4cnn([C@H](C)C(C)O)c4)C3)nc21
InChIInChI=1S/C22H28N8O2/c1-13(14(2)31)29-12-16(10-24-29)28-8-4-5-15(11-28)20-26-21-18-7-6-17(32-3)9-19(18)25-22(23)30(21)27-20/h6-7,9-10,12-15,31H,4-5,8,11H2,1-3H3,(H2,23,25)/t13-,14?,15-/m1/s1
InChIKeyZUABATUVEUDWDY-GIJJTGMTSA-N
XLogP2.39
TPSA119.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-[(3R)-3-(5-amino-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]butan-2-ol?
The IUPAC name of (3R)-3-[4-[(3R)-3-(5-amino-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]butan-2-ol (CID 176511136) is (3R)-3-[4-[(3R)-3-(5-amino-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]butan-2-ol.
What is the SMILES notation for (3R)-3-[4-[(3R)-3-(5-amino-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]butan-2-ol?
The canonical SMILES for (3R)-3-[4-[(3R)-3-(5-amino-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]butan-2-ol is COc1ccc2c(c1)nc(N)n1nc([C@@H]3CCCN(c4cnn([C@H](C)C(C)O)c4)C3)nc21.
What is the InChIKey of (3R)-3-[4-[(3R)-3-(5-amino-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]butan-2-ol?
The InChIKey is ZUABATUVEUDWDY-GIJJTGMTSA-N. The full InChI is InChI=1S/C22H28N8O2/c1-13(14(2)31)29-12-16(10-24-29)28-8-4-5-15(11-28)20-26-21-18-7-6-17(32-3)9-19(18)25-22(23)30(21)27-20/h6-7,9-10,12-15,31H,4-5,8,11H2,1-3H3,(H2,23,25)/t13-,14?,15-/m1/s1.
What are the key properties of (3R)-3-[4-[(3R)-3-(5-amino-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]butan-2-ol?
(3R)-3-[4-[(3R)-3-(5-amino-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]butan-2-ol has a molecular weight of 436.52 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-[(3R)-3-(5-amino-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]butan-2-ol is sourced from PubChem (CID 176511136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).