[6-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol

C20H20Cl2N8O — CID 156673975

IUPAC[6-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol
SMILESCn1nc2ccc(-c3[nH]nc4nc(N5[C@@H]6CC[C@H]5CNC6)c(CO)nc34)c(Cl)c2c1Cl
InChIInChI=1S/C20H20Cl2N8O/c1-29-18(22)14-12(28-29)5-4-11(15(14)21)16-17-19(27-26-16)25-20(13(8-31)24-17)30-9-2-3-10(30)7-23-6-9/h4-5,9-10,23,31H,2-3,6-8H2,1H3,(H,25,26,27)/t9-,10+
InChIKeyIYYMXIQAZUYAOD-AOOOYVTPSA-N
MW459.34 g/mol
LogP2.65
Rot. Bonds3

About [6-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol

[6-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol (PubChem CID 156673975) has the molecular formula C20H20Cl2N8O and a molecular weight of 459.34 g/mol. Its IUPAC name is [6-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol.

Molecular Properties

Compound Name[6-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol
PubChem CID156673975
Molecular FormulaC20H20Cl2N8O
Molecular Weight459.34 g/mol
Exact Mass458.11
IUPAC Name[6-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol
SMILESCn1nc2ccc(-c3[nH]nc4nc(N5[C@@H]6CC[C@H]5CNC6)c(CO)nc34)c(Cl)c2c1Cl
InChIInChI=1S/C20H20Cl2N8O/c1-29-18(22)14-12(28-29)5-4-11(15(14)21)16-17-19(27-26-16)25-20(13(8-31)24-17)30-9-2-3-10(30)7-23-6-9/h4-5,9-10,23,31H,2-3,6-8H2,1H3,(H,25,26,27)/t9-,10+
InChIKeyIYYMXIQAZUYAOD-AOOOYVTPSA-N
XLogP2.65
TPSA107.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.34
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [6-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-(3,4-dichloro-2-methylindazol-5-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,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol?
The IUPAC name of [6-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol (CID 156673975) is [6-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol.
What is the SMILES notation for [6-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol?
The canonical SMILES for [6-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol is Cn1nc2ccc(-c3[nH]nc4nc(N5[C@@H]6CC[C@H]5CNC6)c(CO)nc34)c(Cl)c2c1Cl.
What is the InChIKey of [6-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol?
The InChIKey is IYYMXIQAZUYAOD-AOOOYVTPSA-N. The full InChI is InChI=1S/C20H20Cl2N8O/c1-29-18(22)14-12(28-29)5-4-11(15(14)21)16-17-19(27-26-16)25-20(13(8-31)24-17)30-9-2-3-10(30)7-23-6-9/h4-5,9-10,23,31H,2-3,6-8H2,1H3,(H,25,26,27)/t9-,10+.
What are the key properties of [6-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol?
[6-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol has a molecular weight of 459.34 g/mol, XLogP of 2.65, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol is sourced from PubChem (CID 156673975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).