6-N-[2-amino-2-(2-bromophenyl)ethyl]-4-N-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine

C18H24BrN7 — CID 155414664

IUPAC6-N-[2-amino-2-(2-bromophenyl)ethyl]-4-N-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCn1ncc2c(NC(C)(C)C)nc(NCC(N)c3ccccc3Br)nc21
InChIInChI=1S/C18H24BrN7/c1-18(2,3)25-15-12-9-22-26(4)16(12)24-17(23-15)21-10-14(20)11-7-5-6-8-13(11)19/h5-9,14H,10,20H2,1-4H3,(H2,21,23,24,25)
InChIKeyAMVNTUWCXDXBDD-UHFFFAOYSA-N
MW418.34 g/mol
LogP3.45
Rot. Bonds5

About 6-N-[2-amino-2-(2-bromophenyl)ethyl]-4-N-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine

6-N-[2-amino-2-(2-bromophenyl)ethyl]-4-N-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine (PubChem CID 155414664) has the molecular formula C18H24BrN7 and a molecular weight of 418.34 g/mol. Its IUPAC name is 6-N-[2-amino-2-(2-bromophenyl)ethyl]-4-N-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-[2-amino-2-(2-bromophenyl)ethyl]-4-N-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
PubChem CID155414664
Molecular FormulaC18H24BrN7
Molecular Weight418.34 g/mol
Exact Mass417.13
IUPAC Name6-N-[2-amino-2-(2-bromophenyl)ethyl]-4-N-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCn1ncc2c(NC(C)(C)C)nc(NCC(N)c3ccccc3Br)nc21
InChIInChI=1S/C18H24BrN7/c1-18(2,3)25-15-12-9-22-26(4)16(12)24-17(23-15)21-10-14(20)11-7-5-6-8-13(11)19/h5-9,14H,10,20H2,1-4H3,(H2,21,23,24,25)
InChIKeyAMVNTUWCXDXBDD-UHFFFAOYSA-N
XLogP3.45
TPSA93.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.34
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-N-[2-amino-2-(2-bromophenyl)ethyl]-4-N-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 6-N-[2-amino-2-(2-bromophenyl)ethyl]-4-N-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine (CID 155414664) is 6-N-[2-amino-2-(2-bromophenyl)ethyl]-4-N-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-[2-amino-2-(2-bromophenyl)ethyl]-4-N-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-[2-amino-2-(2-bromophenyl)ethyl]-4-N-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine is Cn1ncc2c(NC(C)(C)C)nc(NCC(N)c3ccccc3Br)nc21.
What is the InChIKey of 6-N-[2-amino-2-(2-bromophenyl)ethyl]-4-N-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The InChIKey is AMVNTUWCXDXBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrN7/c1-18(2,3)25-15-12-9-22-26(4)16(12)24-17(23-15)21-10-14(20)11-7-5-6-8-13(11)19/h5-9,14H,10,20H2,1-4H3,(H2,21,23,24,25).
What are the key properties of 6-N-[2-amino-2-(2-bromophenyl)ethyl]-4-N-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
6-N-[2-amino-2-(2-bromophenyl)ethyl]-4-N-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 418.34 g/mol, XLogP of 3.45, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[2-amino-2-(2-bromophenyl)ethyl]-4-N-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 155414664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).