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

C22H24Cl2N8O — CID 146307796

IUPAC3-(3,4-dichloro-2-methylindazol-5-yl)-6-[(1R,2R,4S)-2-(ethylamino)-7-azabicyclo[2.2.1]heptan-7-yl]-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESCCN[C@@H]1C[C@@H]2CC[C@H]1N2c1nc2n[nH]c(-c3ccc4nn(C)c(Cl)c4c3Cl)c2c(=O)n1C
InChIInChI=1S/C22H24Cl2N8O/c1-4-25-13-9-10-5-8-14(13)32(10)22-26-20-16(21(33)30(22)2)18(27-28-20)11-6-7-12-15(17(11)23)19(24)31(3)29-12/h6-7,10,13-14,25H,4-5,8-9H2,1-3H3,(H,27,28)/t10-,13+,14+/m0/s1
InChIKeySJQKQEYFEZPJFG-ZLKJLUDKSA-N
MW487.40 g/mol
LogP3.24
Rot. Bonds4

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

3-(3,4-dichloro-2-methylindazol-5-yl)-6-[(1R,2R,4S)-2-(ethylamino)-7-azabicyclo[2.2.1]heptan-7-yl]-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 146307796) has the molecular formula C22H24Cl2N8O and a molecular weight of 487.40 g/mol. Its IUPAC name is 3-(3,4-dichloro-2-methylindazol-5-yl)-6-[(1R,2R,4S)-2-(ethylamino)-7-azabicyclo[2.2.1]heptan-7-yl]-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(3,4-dichloro-2-methylindazol-5-yl)-6-[(1R,2R,4S)-2-(ethylamino)-7-azabicyclo[2.2.1]heptan-7-yl]-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one
PubChem CID146307796
Molecular FormulaC22H24Cl2N8O
Molecular Weight487.40 g/mol
Exact Mass486.15
IUPAC Name3-(3,4-dichloro-2-methylindazol-5-yl)-6-[(1R,2R,4S)-2-(ethylamino)-7-azabicyclo[2.2.1]heptan-7-yl]-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESCCN[C@@H]1C[C@@H]2CC[C@H]1N2c1nc2n[nH]c(-c3ccc4nn(C)c(Cl)c4c3Cl)c2c(=O)n1C
InChIInChI=1S/C22H24Cl2N8O/c1-4-25-13-9-10-5-8-14(13)32(10)22-26-20-16(21(33)30(22)2)18(27-28-20)11-6-7-12-15(17(11)23)19(24)31(3)29-12/h6-7,10,13-14,25H,4-5,8-9H2,1-3H3,(H,27,28)/t10-,13+,14+/m0/s1
InChIKeySJQKQEYFEZPJFG-ZLKJLUDKSA-N
XLogP3.24
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 ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-(3,4-dichloro-2-methylindazol-5-yl)-6-[(1R,2R,4S)-2-(ethylamino)-7-azabicyclo[2.2.1]heptan-7-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 3-(3,4-dichloro-2-methylindazol-5-yl)-6-[(1R,2R,4S)-2-(ethylamino)-7-azabicyclo[2.2.1]heptan-7-yl]-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 3-(3,4-dichloro-2-methylindazol-5-yl)-6-[(1R,2R,4S)-2-(ethylamino)-7-azabicyclo[2.2.1]heptan-7-yl]-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one (CID 146307796) is 3-(3,4-dichloro-2-methylindazol-5-yl)-6-[(1R,2R,4S)-2-(ethylamino)-7-azabicyclo[2.2.1]heptan-7-yl]-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-(3,4-dichloro-2-methylindazol-5-yl)-6-[(1R,2R,4S)-2-(ethylamino)-7-azabicyclo[2.2.1]heptan-7-yl]-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 3-(3,4-dichloro-2-methylindazol-5-yl)-6-[(1R,2R,4S)-2-(ethylamino)-7-azabicyclo[2.2.1]heptan-7-yl]-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one is CCN[C@@H]1C[C@@H]2CC[C@H]1N2c1nc2n[nH]c(-c3ccc4nn(C)c(Cl)c4c3Cl)c2c(=O)n1C.
What is the InChIKey of 3-(3,4-dichloro-2-methylindazol-5-yl)-6-[(1R,2R,4S)-2-(ethylamino)-7-azabicyclo[2.2.1]heptan-7-yl]-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is SJQKQEYFEZPJFG-ZLKJLUDKSA-N. The full InChI is InChI=1S/C22H24Cl2N8O/c1-4-25-13-9-10-5-8-14(13)32(10)22-26-20-16(21(33)30(22)2)18(27-28-20)11-6-7-12-15(17(11)23)19(24)31(3)29-12/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-methylindazol-5-yl)-6-[(1R,2R,4S)-2-(ethylamino)-7-azabicyclo[2.2.1]heptan-7-yl]-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one?
3-(3,4-dichloro-2-methylindazol-5-yl)-6-[(1R,2R,4S)-2-(ethylamino)-7-azabicyclo[2.2.1]heptan-7-yl]-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 487.40 g/mol, XLogP of 3.24, 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-methylindazol-5-yl)-6-[(1R,2R,4S)-2-(ethylamino)-7-azabicyclo[2.2.1]heptan-7-yl]-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 146307796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).