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

C22H24Cl2N8O — CID 146307786

IUPAC3-(3,4-dichloro-2-ethylindazol-5-yl)-5-methyl-6-[(1R,2R,4S)-2-(methylamino)-7-azabicyclo[2.2.1]heptan-7-yl]-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESCCn1nc2ccc(-c3[nH]nc4nc(N5[C@H]6CC[C@@H]5[C@H](NC)C6)n(C)c(=O)c34)c(Cl)c2c1Cl
InChIInChI=1S/C22H24Cl2N8O/c1-4-31-19(24)15-12(29-31)7-6-11(17(15)23)18-16-20(28-27-18)26-22(30(3)21(16)33)32-10-5-8-14(32)13(9-10)25-2/h6-7,10,13-14,25H,4-5,8-9H2,1-3H3,(H,27,28)/t10-,13+,14+/m0/s1
InChIKeyGPMPQWUQNLXPAM-ZLKJLUDKSA-N
MW487.40 g/mol
LogP3.33
Rot. Bonds4

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

3-(3,4-dichloro-2-ethylindazol-5-yl)-5-methyl-6-[(1R,2R,4S)-2-(methylamino)-7-azabicyclo[2.2.1]heptan-7-yl]-2H-pyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 146307786) has the molecular formula C22H24Cl2N8O and a molecular weight of 487.40 g/mol. Its IUPAC name is 3-(3,4-dichloro-2-ethylindazol-5-yl)-5-methyl-6-[(1R,2R,4S)-2-(methylamino)-7-azabicyclo[2.2.1]heptan-7-yl]-2H-pyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(3,4-dichloro-2-ethylindazol-5-yl)-5-methyl-6-[(1R,2R,4S)-2-(methylamino)-7-azabicyclo[2.2.1]heptan-7-yl]-2H-pyrazolo[3,4-d]pyrimidin-4-one
PubChem CID146307786
Molecular FormulaC22H24Cl2N8O
Molecular Weight487.40 g/mol
Exact Mass486.15
IUPAC Name3-(3,4-dichloro-2-ethylindazol-5-yl)-5-methyl-6-[(1R,2R,4S)-2-(methylamino)-7-azabicyclo[2.2.1]heptan-7-yl]-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESCCn1nc2ccc(-c3[nH]nc4nc(N5[C@H]6CC[C@@H]5[C@H](NC)C6)n(C)c(=O)c34)c(Cl)c2c1Cl
InChIInChI=1S/C22H24Cl2N8O/c1-4-31-19(24)15-12(29-31)7-6-11(17(15)23)18-16-20(28-27-18)26-22(30(3)21(16)33)32-10-5-8-14(32)13(9-10)25-2/h6-7,10,13-14,25H,4-5,8-9H2,1-3H3,(H,27,28)/t10-,13+,14+/m0/s1
InChIKeyGPMPQWUQNLXPAM-ZLKJLUDKSA-N
XLogP3.33
TPSA96.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.40
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichloro-2-ethylindazol-5-yl)-5-methyl-6-[(1R,2R,4S)-2-(methylamino)-7-azabicyclo[2.2.1]heptan-7-yl]-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 3-(3,4-dichloro-2-ethylindazol-5-yl)-5-methyl-6-[(1R,2R,4S)-2-(methylamino)-7-azabicyclo[2.2.1]heptan-7-yl]-2H-pyrazolo[3,4-d]pyrimidin-4-one (CID 146307786) is 3-(3,4-dichloro-2-ethylindazol-5-yl)-5-methyl-6-[(1R,2R,4S)-2-(methylamino)-7-azabicyclo[2.2.1]heptan-7-yl]-2H-pyrazolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-(3,4-dichloro-2-ethylindazol-5-yl)-5-methyl-6-[(1R,2R,4S)-2-(methylamino)-7-azabicyclo[2.2.1]heptan-7-yl]-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 3-(3,4-dichloro-2-ethylindazol-5-yl)-5-methyl-6-[(1R,2R,4S)-2-(methylamino)-7-azabicyclo[2.2.1]heptan-7-yl]-2H-pyrazolo[3,4-d]pyrimidin-4-one is CCn1nc2ccc(-c3[nH]nc4nc(N5[C@H]6CC[C@@H]5[C@H](NC)C6)n(C)c(=O)c34)c(Cl)c2c1Cl.
What is the InChIKey of 3-(3,4-dichloro-2-ethylindazol-5-yl)-5-methyl-6-[(1R,2R,4S)-2-(methylamino)-7-azabicyclo[2.2.1]heptan-7-yl]-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is GPMPQWUQNLXPAM-ZLKJLUDKSA-N. The full InChI is InChI=1S/C22H24Cl2N8O/c1-4-31-19(24)15-12(29-31)7-6-11(17(15)23)18-16-20(28-27-18)26-22(30(3)21(16)33)32-10-5-8-14(32)13(9-10)25-2/h6-7,10,13-14,25H,4-5,8-9H2,1-3H3,(H,27,28)/t10-,13+,14+/m0/s1.
What are the key properties of 3-(3,4-dichloro-2-ethylindazol-5-yl)-5-methyl-6-[(1R,2R,4S)-2-(methylamino)-7-azabicyclo[2.2.1]heptan-7-yl]-2H-pyrazolo[3,4-d]pyrimidin-4-one?
3-(3,4-dichloro-2-ethylindazol-5-yl)-5-methyl-6-[(1R,2R,4S)-2-(methylamino)-7-azabicyclo[2.2.1]heptan-7-yl]-2H-pyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 487.40 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichloro-2-ethylindazol-5-yl)-5-methyl-6-[(1R,2R,4S)-2-(methylamino)-7-azabicyclo[2.2.1]heptan-7-yl]-2H-pyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 146307786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).