6-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one

C20H20Cl2N8O — CID 146307783

IUPAC6-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESCn1nc2ccc(-c3[nH]nc4nc(N5[C@H]6CC[C@@H]5[C@H](N)C6)n(C)c(=O)c34)c(Cl)c2c1Cl
InChIInChI=1S/C20H20Cl2N8O/c1-28-19(31)14-16(9-4-5-11-13(15(9)21)17(22)29(2)27-11)25-26-18(14)24-20(28)30-8-3-6-12(30)10(23)7-8/h4-5,8,10,12H,3,6-7,23H2,1-2H3,(H,25,26)/t8-,10+,12+/m0/s1
InChIKeySSVCGPQNWDHSMG-MKPLZMMCSA-N
MW459.34 g/mol
LogP2.59
Rot. Bonds2

About 6-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one

6-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 146307783) has the molecular formula C20H20Cl2N8O and a molecular weight of 459.34 g/mol. Its IUPAC name is 6-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one
PubChem CID146307783
Molecular FormulaC20H20Cl2N8O
Molecular Weight459.34 g/mol
Exact Mass458.11
IUPAC Name6-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESCn1nc2ccc(-c3[nH]nc4nc(N5[C@H]6CC[C@@H]5[C@H](N)C6)n(C)c(=O)c34)c(Cl)c2c1Cl
InChIInChI=1S/C20H20Cl2N8O/c1-28-19(31)14-16(9-4-5-11-13(15(9)21)17(22)29(2)27-11)25-26-18(14)24-20(28)30-8-3-6-12(30)10(23)7-8/h4-5,8,10,12H,3,6-7,23H2,1-2H3,(H,25,26)/t8-,10+,12+/m0/s1
InChIKeySSVCGPQNWDHSMG-MKPLZMMCSA-N
XLogP2.59
TPSA110.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.34
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 6-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one (CID 146307783) is 6-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one is Cn1nc2ccc(-c3[nH]nc4nc(N5[C@H]6CC[C@@H]5[C@H](N)C6)n(C)c(=O)c34)c(Cl)c2c1Cl.
What is the InChIKey of 6-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is SSVCGPQNWDHSMG-MKPLZMMCSA-N. The full InChI is InChI=1S/C20H20Cl2N8O/c1-28-19(31)14-16(9-4-5-11-13(15(9)21)17(22)29(2)27-11)25-26-18(14)24-20(28)30-8-3-6-12(30)10(23)7-8/h4-5,8,10,12H,3,6-7,23H2,1-2H3,(H,25,26)/t8-,10+,12+/m0/s1.
What are the key properties of 6-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one?
6-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 459.34 g/mol, XLogP of 2.59, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 146307783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).