6-[(1R,2R,4S)-2-amino-2-methyl-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

C21H22Cl2N8O — CID 146307801

IUPAC6-[(1R,2R,4S)-2-amino-2-methyl-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@](C)(N)C6)n(C)c(=O)c34)c(Cl)c2c1Cl
InChIInChI=1S/C21H22Cl2N8O/c1-21(24)8-9-4-7-12(21)31(9)20-25-18-14(19(32)29(20)2)16(26-27-18)10-5-6-11-13(15(10)22)17(23)30(3)28-11/h5-6,9,12H,4,7-8,24H2,1-3H3,(H,26,27)/t9-,12+,21+/m0/s1
InChIKeyPXCDXPSNTJORTE-PWUMCYIMSA-N
MW473.37 g/mol
LogP2.98
Rot. Bonds2

About 6-[(1R,2R,4S)-2-amino-2-methyl-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-2-methyl-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 146307801) has the molecular formula C21H22Cl2N8O and a molecular weight of 473.37 g/mol. Its IUPAC name is 6-[(1R,2R,4S)-2-amino-2-methyl-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-2-methyl-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 CID146307801
Molecular FormulaC21H22Cl2N8O
Molecular Weight473.37 g/mol
Exact Mass472.13
IUPAC Name6-[(1R,2R,4S)-2-amino-2-methyl-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@](C)(N)C6)n(C)c(=O)c34)c(Cl)c2c1Cl
InChIInChI=1S/C21H22Cl2N8O/c1-21(24)8-9-4-7-12(21)31(9)20-25-18-14(19(32)29(20)2)16(26-27-18)10-5-6-11-13(15(10)22)17(23)30(3)28-11/h5-6,9,12H,4,7-8,24H2,1-3H3,(H,26,27)/t9-,12+,21+/m0/s1
InChIKeyPXCDXPSNTJORTE-PWUMCYIMSA-N
XLogP2.98
TPSA110.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.37
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[(1R,2R,4S)-2-amino-2-methyl-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-2-methyl-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-2-methyl-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 146307801) is 6-[(1R,2R,4S)-2-amino-2-methyl-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-2-methyl-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-2-methyl-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@](C)(N)C6)n(C)c(=O)c34)c(Cl)c2c1Cl.
What is the InChIKey of 6-[(1R,2R,4S)-2-amino-2-methyl-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 PXCDXPSNTJORTE-PWUMCYIMSA-N. The full InChI is InChI=1S/C21H22Cl2N8O/c1-21(24)8-9-4-7-12(21)31(9)20-25-18-14(19(32)29(20)2)16(26-27-18)10-5-6-11-13(15(10)22)17(23)30(3)28-11/h5-6,9,12H,4,7-8,24H2,1-3H3,(H,26,27)/t9-,12+,21+/m0/s1.
What are the key properties of 6-[(1R,2R,4S)-2-amino-2-methyl-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-2-methyl-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 473.37 g/mol, XLogP of 2.98, 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-2-methyl-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 146307801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).