1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine

C27H21ClN8O2 — CID 164520928

About 1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine

1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 164520928) has the molecular formula C27H21ClN8O2 and a molecular weight of 524.97 g/mol. Its IUPAC name is 1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 164520928
• Molecular Formula: C27H21ClN8O2
• Molecular Weight: 524.97 g/mol
• Exact Mass: 524.15
• IUPAC Name: 1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: CC(c1nn(-c2cccnc2)c2cc(Cl)ccc12)n1nc(-c2ccc3c(c2)OCCO3)c2c(N)ncnc21
• InChI: InChI=1S/C27H21ClN8O2/c1-15(24-19-6-5-17(28)12-20(19)36(33-24)18-3-2-8-30-13-18)35-27-23(26(29)31-14-32-27)25(34-35)16-4-7-21-22(11-16)38-10-9-37-21/h2-8,11-15H,9-10H2,1H3,(H2,29,31,32)
• InChIKey: HSPRROCEUHGCCO-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 118.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.97
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 164520928) is 1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine is CC(c1nn(-c2cccnc2)c2cc(Cl)ccc12)n1nc(-c2ccc3c(c2)OCCO3)c2c(N)ncnc21.

What is the InChIKey of 1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is HSPRROCEUHGCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN8O2/c1-15(24-19-6-5-17(28)12-20(19)36(33-24)18-3-2-8-30-13-18)35-27-23(26(29)31-14-32-27)25(34-35)16-4-7-21-22(11-16)38-10-9-37-21/h2-8,11-15H,9-10H2,1H3,(H2,29,31,32).

What are the key properties of 1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine?

1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 524.97 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 164520928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).