3-[3-[3-[4-amino-3-(3-chloro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropoxy]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine

C30H31ClN10O2 — CID 155019910

About 3-[3-[3-[4-amino-3-(3-chloro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropoxy]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine

3-[3-[3-[4-amino-3-(3-chloro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropoxy]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 155019910) has the molecular formula C30H31ClN10O2 and a molecular weight of 599.10 g/mol. Its IUPAC name is 3-[3-[3-[4-amino-3-(3-chloro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropoxy]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 3-[3-[3-[4-amino-3-(3-chloro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropoxy]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 155019910
• Molecular Formula: C30H31ClN10O2
• Molecular Weight: 599.10 g/mol
• Exact Mass: 598.23
• IUPAC Name: 3-[3-[3-[4-amino-3-(3-chloro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropoxy]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: CC(COc1cccc(-c2nn(C)c3ncnc(N)c23)c1)Cn1nc(-c2ccc(OC(C)C)c(Cl)c2)c2c(N)ncnc21
• InChI: InChI=1S/C30H31ClN10O2/c1-16(2)43-22-9-8-19(11-21(22)31)26-24-28(33)35-15-37-30(24)41(39-26)12-17(3)13-42-20-7-5-6-18(10-20)25-23-27(32)34-14-36-29(23)40(4)38-25/h5-11,14-17H,12-13H2,1-4H3,(H2,32,34,36)(H2,33,35,37)
• InChIKey: MVAKWUADBXYRLH-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 157.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	599.10
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[4-amino-3-(3-chloro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropoxy]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 3-[3-[3-[4-amino-3-(3-chloro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropoxy]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine (CID 155019910) is 3-[3-[3-[4-amino-3-(3-chloro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropoxy]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 3-[3-[3-[4-amino-3-(3-chloro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropoxy]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 3-[3-[3-[4-amino-3-(3-chloro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropoxy]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine is CC(COc1cccc(-c2nn(C)c3ncnc(N)c23)c1)Cn1nc(-c2ccc(OC(C)C)c(Cl)c2)c2c(N)ncnc21.

What is the InChIKey of 3-[3-[3-[4-amino-3-(3-chloro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropoxy]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is MVAKWUADBXYRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN10O2/c1-16(2)43-22-9-8-19(11-21(22)31)26-24-28(33)35-15-37-30(24)41(39-26)12-17(3)13-42-20-7-5-6-18(10-20)25-23-27(32)34-14-36-29(23)40(4)38-25/h5-11,14-17H,12-13H2,1-4H3,(H2,32,34,36)(H2,33,35,37).

What are the key properties of 3-[3-[3-[4-amino-3-(3-chloro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropoxy]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?

3-[3-[3-[4-amino-3-(3-chloro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropoxy]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 599.10 g/mol, XLogP of 5.16, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-[4-amino-3-(3-chloro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropoxy]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 155019910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).