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

C17H20BrN7 — CID 155414490

IUPAC6-N-[(1-aminocyclopropyl)methyl]-4-N-[(4-bromophenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCn1ncc2c(NCc3ccc(Br)cc3)nc(NCC3(N)CC3)nc21
InChIInChI=1S/C17H20BrN7/c1-25-15-13(9-22-25)14(20-8-11-2-4-12(18)5-3-11)23-16(24-15)21-10-17(19)6-7-17/h2-5,9H,6-8,10,19H2,1H3,(H2,20,21,23,24)
InChIKeyQGTLXWGMSURJOX-UHFFFAOYSA-N
MW402.30 g/mol
LogP2.64
Rot. Bonds6

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

6-N-[(1-aminocyclopropyl)methyl]-4-N-[(4-bromophenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine (PubChem CID 155414490) has the molecular formula C17H20BrN7 and a molecular weight of 402.30 g/mol. Its IUPAC name is 6-N-[(1-aminocyclopropyl)methyl]-4-N-[(4-bromophenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-[(1-aminocyclopropyl)methyl]-4-N-[(4-bromophenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
PubChem CID155414490
Molecular FormulaC17H20BrN7
Molecular Weight402.30 g/mol
Exact Mass401.10
IUPAC Name6-N-[(1-aminocyclopropyl)methyl]-4-N-[(4-bromophenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCn1ncc2c(NCc3ccc(Br)cc3)nc(NCC3(N)CC3)nc21
InChIInChI=1S/C17H20BrN7/c1-25-15-13(9-22-25)14(20-8-11-2-4-12(18)5-3-11)23-16(24-15)21-10-17(19)6-7-17/h2-5,9H,6-8,10,19H2,1H3,(H2,20,21,23,24)
InChIKeyQGTLXWGMSURJOX-UHFFFAOYSA-N
XLogP2.64
TPSA93.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.30
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-N-[(1-aminocyclopropyl)methyl]-4-N-[(4-bromophenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 6-N-[(1-aminocyclopropyl)methyl]-4-N-[(4-bromophenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine (CID 155414490) is 6-N-[(1-aminocyclopropyl)methyl]-4-N-[(4-bromophenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-[(1-aminocyclopropyl)methyl]-4-N-[(4-bromophenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-[(1-aminocyclopropyl)methyl]-4-N-[(4-bromophenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine is Cn1ncc2c(NCc3ccc(Br)cc3)nc(NCC3(N)CC3)nc21.
What is the InChIKey of 6-N-[(1-aminocyclopropyl)methyl]-4-N-[(4-bromophenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The InChIKey is QGTLXWGMSURJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN7/c1-25-15-13(9-22-25)14(20-8-11-2-4-12(18)5-3-11)23-16(24-15)21-10-17(19)6-7-17/h2-5,9H,6-8,10,19H2,1H3,(H2,20,21,23,24).
What are the key properties of 6-N-[(1-aminocyclopropyl)methyl]-4-N-[(4-bromophenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
6-N-[(1-aminocyclopropyl)methyl]-4-N-[(4-bromophenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 402.30 g/mol, XLogP of 2.64, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[(1-aminocyclopropyl)methyl]-4-N-[(4-bromophenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 155414490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).