[6-[(1R,5R)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol

C21H22ClN7OS — CID 166177879

IUPAC[6-[(1R,5R)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol
SMILESCc1nc2ccc(-c3[nH]nc4nc(N5[C@@H]6CC[C@@H]5CC(N)C6)c(CO)nc34)c(Cl)c2s1
InChIInChI=1S/C21H22ClN7OS/c1-9-24-14-5-4-13(16(22)19(14)31-9)17-18-20(28-27-17)26-21(15(8-30)25-18)29-11-2-3-12(29)7-10(23)6-11/h4-5,10-12,30H,2-3,6-8,23H2,1H3,(H,26,27,28)/t11-,12-/m1/s1
InChIKeyCTCXULVDAJRDFL-VXGBXAGGSA-N
MW455.98 g/mol
LogP3.54
Rot. Bonds3

About [6-[(1R,5R)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol

[6-[(1R,5R)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol (PubChem CID 166177879) has the molecular formula C21H22ClN7OS and a molecular weight of 455.98 g/mol. Its IUPAC name is [6-[(1R,5R)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol.

Molecular Properties

Compound Name[6-[(1R,5R)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol
PubChem CID166177879
Molecular FormulaC21H22ClN7OS
Molecular Weight455.98 g/mol
Exact Mass455.13
IUPAC Name[6-[(1R,5R)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol
SMILESCc1nc2ccc(-c3[nH]nc4nc(N5[C@@H]6CC[C@@H]5CC(N)C6)c(CO)nc34)c(Cl)c2s1
InChIInChI=1S/C21H22ClN7OS/c1-9-24-14-5-4-13(16(22)19(14)31-9)17-18-20(28-27-17)26-21(15(8-30)25-18)29-11-2-3-12(29)7-10(23)6-11/h4-5,10-12,30H,2-3,6-8,23H2,1H3,(H,26,27,28)/t11-,12-/m1/s1
InChIKeyCTCXULVDAJRDFL-VXGBXAGGSA-N
XLogP3.54
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.98
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [6-[(1R,5R)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[(1R,5R)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol?
The IUPAC name of [6-[(1R,5R)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol (CID 166177879) is [6-[(1R,5R)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol.
What is the SMILES notation for [6-[(1R,5R)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol?
The canonical SMILES for [6-[(1R,5R)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol is Cc1nc2ccc(-c3[nH]nc4nc(N5[C@@H]6CC[C@@H]5CC(N)C6)c(CO)nc34)c(Cl)c2s1.
What is the InChIKey of [6-[(1R,5R)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol?
The InChIKey is CTCXULVDAJRDFL-VXGBXAGGSA-N. The full InChI is InChI=1S/C21H22ClN7OS/c1-9-24-14-5-4-13(16(22)19(14)31-9)17-18-20(28-27-17)26-21(15(8-30)25-18)29-11-2-3-12(29)7-10(23)6-11/h4-5,10-12,30H,2-3,6-8,23H2,1H3,(H,26,27,28)/t11-,12-/m1/s1.
What are the key properties of [6-[(1R,5R)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol?
[6-[(1R,5R)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol has a molecular weight of 455.98 g/mol, XLogP of 3.54, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(1R,5R)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol is sourced from PubChem (CID 166177879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).