6-N-[(1-aminocyclopropyl)methyl]-4-N-(3-chloro-4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine

C₁₇H₂₀ClN₇O — CID 155414365

About 6-N-[(1-aminocyclopropyl)methyl]-4-N-(3-chloro-4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine

6-N-[(1-aminocyclopropyl)methyl]-4-N-(3-chloro-4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine (PubChem CID 155414365) has the molecular formula C₁₇H₂₀ClN₇O and a molecular weight of 373.85 g/mol. Its IUPAC name is 6-N-[(1-aminocyclopropyl)methyl]-4-N-(3-chloro-4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 6-N-[(1-aminocyclopropyl)methyl]-4-N-(3-chloro-4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
• PubChem CID: 155414365
• Molecular Formula: C₁₇H₂₀ClN₇O
• Molecular Weight: 373.85 g/mol
• Exact Mass: 373.14
• IUPAC Name: 6-N-[(1-aminocyclopropyl)methyl]-4-N-(3-chloro-4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
• SMILES: COc1ccc(Nc2nc(NCC3(N)CC3)nc3c2cnn3C)cc1Cl
• InChI: InChI=1S/C17H20ClN7O/c1-25-15-11(8-21-25)14(22-10-3-4-13(26-2)12(18)7-10)23-16(24-15)20-9-17(19)5-6-17/h3-4,7-8H,5-6,9,19H2,1-2H3,(H2,20,22,23,24)
• InChIKey: HHBZKAPTJWTQLT-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 102.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.85
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-N-[(1-aminocyclopropyl)methyl]-4-N-(3-chloro-4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?

The IUPAC name of 6-N-[(1-aminocyclopropyl)methyl]-4-N-(3-chloro-4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine (CID 155414365) is 6-N-[(1-aminocyclopropyl)methyl]-4-N-(3-chloro-4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine.

What is the SMILES notation for 6-N-[(1-aminocyclopropyl)methyl]-4-N-(3-chloro-4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?

The canonical SMILES for 6-N-[(1-aminocyclopropyl)methyl]-4-N-(3-chloro-4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine is COc1ccc(Nc2nc(NCC3(N)CC3)nc3c2cnn3C)cc1Cl.

What is the InChIKey of 6-N-[(1-aminocyclopropyl)methyl]-4-N-(3-chloro-4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?

The InChIKey is HHBZKAPTJWTQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN7O/c1-25-15-11(8-21-25)14(22-10-3-4-13(26-2)12(18)7-10)23-16(24-15)20-9-17(19)5-6-17/h3-4,7-8H,5-6,9,19H2,1-2H3,(H2,20,22,23,24).

What are the key properties of 6-N-[(1-aminocyclopropyl)methyl]-4-N-(3-chloro-4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?

6-N-[(1-aminocyclopropyl)methyl]-4-N-(3-chloro-4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 373.85 g/mol, XLogP of 2.67, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[(1-aminocyclopropyl)methyl]-4-N-(3-chloro-4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 155414365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155414365 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.