6-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile

C22H21Cl2N9O — CID 166070734

About 6-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile

6-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile (PubChem CID 166070734) has the molecular formula C22H21Cl2N9O and a molecular weight of 498.38 g/mol. Its IUPAC name is 6-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile.

Molecular Properties

• Compound Name: 6-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
• PubChem CID: 166070734
• Molecular Formula: C22H21Cl2N9O
• Molecular Weight: 498.38 g/mol
• Exact Mass: 497.12
• IUPAC Name: 6-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
• SMILES: Cn1nc2ccc(-c3[nH]nc4nc(N5CCC6(CC5)COC[C@H]6N)nc(C#N)c34)c(Cl)c2c1Cl
• InChI: InChI=1S/C22H21Cl2N9O/c1-32-19(24)15-12(31-32)3-2-11(17(15)23)18-16-13(8-25)27-21(28-20(16)30-29-18)33-6-4-22(5-7-33)10-34-9-14(22)26/h2-3,14H,4-7,9-10,26H2,1H3,(H,27,28,29,30)/t14-/m1/s1
• InChIKey: OFKYRVSFNQXOJB-CQSZACIVSA-N
• XLogP: 3.03
• TPSA: 134.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.38
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile?

The IUPAC name of 6-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile (CID 166070734) is 6-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile.

What is the SMILES notation for 6-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile?

The canonical SMILES for 6-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile is Cn1nc2ccc(-c3[nH]nc4nc(N5CCC6(CC5)COC[C@H]6N)nc(C#N)c34)c(Cl)c2c1Cl.

What is the InChIKey of 6-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile?

The InChIKey is OFKYRVSFNQXOJB-CQSZACIVSA-N. The full InChI is InChI=1S/C22H21Cl2N9O/c1-32-19(24)15-12(31-32)3-2-11(17(15)23)18-16-13(8-25)27-21(28-20(16)30-29-18)33-6-4-22(5-7-33)10-34-9-14(22)26/h2-3,14H,4-7,9-10,26H2,1H3,(H,27,28,29,30)/t14-/m1/s1.

What are the key properties of 6-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile?

6-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile has a molecular weight of 498.38 g/mol, XLogP of 3.03, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile is sourced from PubChem (CID 166070734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).