8-N-benzyl-4-N-(2-methylphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine

C24H26N8 — CID 70681165

IUPAC8-N-benzyl-4-N-(2-methylphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine
SMILESCc1ccccc1Nc1nc(N2CCNCC2)nc2c(NCc3ccccc3)ncnc12
InChIInChI=1S/C24H26N8/c1-17-7-5-6-10-19(17)29-23-20-21(30-24(31-23)32-13-11-25-12-14-32)22(28-16-27-20)26-15-18-8-3-2-4-9-18/h2-10,16,25H,11-15H2,1H3,(H,26,27,28)(H,29,30,31)
InChIKeyNJHJSWPTONGOJH-UHFFFAOYSA-N
MW426.53 g/mol
LogP3.49
Rot. Bonds6

About 8-N-benzyl-4-N-(2-methylphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine

8-N-benzyl-4-N-(2-methylphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine (PubChem CID 70681165) has the molecular formula C24H26N8 and a molecular weight of 426.53 g/mol. Its IUPAC name is 8-N-benzyl-4-N-(2-methylphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine.

Molecular Properties

Compound Name8-N-benzyl-4-N-(2-methylphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine
PubChem CID70681165
Molecular FormulaC24H26N8
Molecular Weight426.53 g/mol
Exact Mass426.23
IUPAC Name8-N-benzyl-4-N-(2-methylphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine
SMILESCc1ccccc1Nc1nc(N2CCNCC2)nc2c(NCc3ccccc3)ncnc12
InChIInChI=1S/C24H26N8/c1-17-7-5-6-10-19(17)29-23-20-21(30-24(31-23)32-13-11-25-12-14-32)22(28-16-27-20)26-15-18-8-3-2-4-9-18/h2-10,16,25H,11-15H2,1H3,(H,26,27,28)(H,29,30,31)
InChIKeyNJHJSWPTONGOJH-UHFFFAOYSA-N
XLogP3.49
TPSA90.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.53
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-N-benzyl-4-N-(2-methylphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine?
The IUPAC name of 8-N-benzyl-4-N-(2-methylphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine (CID 70681165) is 8-N-benzyl-4-N-(2-methylphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine.
What is the SMILES notation for 8-N-benzyl-4-N-(2-methylphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine?
The canonical SMILES for 8-N-benzyl-4-N-(2-methylphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine is Cc1ccccc1Nc1nc(N2CCNCC2)nc2c(NCc3ccccc3)ncnc12.
What is the InChIKey of 8-N-benzyl-4-N-(2-methylphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine?
The InChIKey is NJHJSWPTONGOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N8/c1-17-7-5-6-10-19(17)29-23-20-21(30-24(31-23)32-13-11-25-12-14-32)22(28-16-27-20)26-15-18-8-3-2-4-9-18/h2-10,16,25H,11-15H2,1H3,(H,26,27,28)(H,29,30,31).
What are the key properties of 8-N-benzyl-4-N-(2-methylphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine?
8-N-benzyl-4-N-(2-methylphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine has a molecular weight of 426.53 g/mol, XLogP of 3.49, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-benzyl-4-N-(2-methylphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine is sourced from PubChem (CID 70681165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).