4-N-(2-methylphenyl)-2-piperazin-1-yl-8-N-(thiophen-2-ylmethyl)pyrimido[5,4-d]pyrimidine-4,8-diamine

C22H24N8S — CID 70691691

IUPAC4-N-(2-methylphenyl)-2-piperazin-1-yl-8-N-(thiophen-2-ylmethyl)pyrimido[5,4-d]pyrimidine-4,8-diamine
SMILESCc1ccccc1Nc1nc(N2CCNCC2)nc2c(NCc3cccs3)ncnc12
InChIInChI=1S/C22H24N8S/c1-15-5-2-3-7-17(15)27-21-18-19(28-22(29-21)30-10-8-23-9-11-30)20(26-14-25-18)24-13-16-6-4-12-31-16/h2-7,12,14,23H,8-11,13H2,1H3,(H,24,25,26)(H,27,28,29)
InChIKeyMMFRIBVZDZPJIZ-UHFFFAOYSA-N
MW432.56 g/mol
LogP3.56
Rot. Bonds6

About 4-N-(2-methylphenyl)-2-piperazin-1-yl-8-N-(thiophen-2-ylmethyl)pyrimido[5,4-d]pyrimidine-4,8-diamine

4-N-(2-methylphenyl)-2-piperazin-1-yl-8-N-(thiophen-2-ylmethyl)pyrimido[5,4-d]pyrimidine-4,8-diamine (PubChem CID 70691691) has the molecular formula C22H24N8S and a molecular weight of 432.56 g/mol. Its IUPAC name is 4-N-(2-methylphenyl)-2-piperazin-1-yl-8-N-(thiophen-2-ylmethyl)pyrimido[5,4-d]pyrimidine-4,8-diamine.

Molecular Properties

Compound Name4-N-(2-methylphenyl)-2-piperazin-1-yl-8-N-(thiophen-2-ylmethyl)pyrimido[5,4-d]pyrimidine-4,8-diamine
PubChem CID70691691
Molecular FormulaC22H24N8S
Molecular Weight432.56 g/mol
Exact Mass432.18
IUPAC Name4-N-(2-methylphenyl)-2-piperazin-1-yl-8-N-(thiophen-2-ylmethyl)pyrimido[5,4-d]pyrimidine-4,8-diamine
SMILESCc1ccccc1Nc1nc(N2CCNCC2)nc2c(NCc3cccs3)ncnc12
InChIInChI=1S/C22H24N8S/c1-15-5-2-3-7-17(15)27-21-18-19(28-22(29-21)30-10-8-23-9-11-30)20(26-14-25-18)24-13-16-6-4-12-31-16/h2-7,12,14,23H,8-11,13H2,1H3,(H,24,25,26)(H,27,28,29)
InChIKeyMMFRIBVZDZPJIZ-UHFFFAOYSA-N
XLogP3.56
TPSA90.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-N-(2-methylphenyl)-2-piperazin-1-yl-8-N-(thiophen-2-ylmethyl)pyrimido[5,4-d]pyrimidine-4,8-diamine?
The IUPAC name of 4-N-(2-methylphenyl)-2-piperazin-1-yl-8-N-(thiophen-2-ylmethyl)pyrimido[5,4-d]pyrimidine-4,8-diamine (CID 70691691) is 4-N-(2-methylphenyl)-2-piperazin-1-yl-8-N-(thiophen-2-ylmethyl)pyrimido[5,4-d]pyrimidine-4,8-diamine.
What is the SMILES notation for 4-N-(2-methylphenyl)-2-piperazin-1-yl-8-N-(thiophen-2-ylmethyl)pyrimido[5,4-d]pyrimidine-4,8-diamine?
The canonical SMILES for 4-N-(2-methylphenyl)-2-piperazin-1-yl-8-N-(thiophen-2-ylmethyl)pyrimido[5,4-d]pyrimidine-4,8-diamine is Cc1ccccc1Nc1nc(N2CCNCC2)nc2c(NCc3cccs3)ncnc12.
What is the InChIKey of 4-N-(2-methylphenyl)-2-piperazin-1-yl-8-N-(thiophen-2-ylmethyl)pyrimido[5,4-d]pyrimidine-4,8-diamine?
The InChIKey is MMFRIBVZDZPJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8S/c1-15-5-2-3-7-17(15)27-21-18-19(28-22(29-21)30-10-8-23-9-11-30)20(26-14-25-18)24-13-16-6-4-12-31-16/h2-7,12,14,23H,8-11,13H2,1H3,(H,24,25,26)(H,27,28,29).
What are the key properties of 4-N-(2-methylphenyl)-2-piperazin-1-yl-8-N-(thiophen-2-ylmethyl)pyrimido[5,4-d]pyrimidine-4,8-diamine?
4-N-(2-methylphenyl)-2-piperazin-1-yl-8-N-(thiophen-2-ylmethyl)pyrimido[5,4-d]pyrimidine-4,8-diamine has a molecular weight of 432.56 g/mol, XLogP of 3.56, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-methylphenyl)-2-piperazin-1-yl-8-N-(thiophen-2-ylmethyl)pyrimido[5,4-d]pyrimidine-4,8-diamine is sourced from PubChem (CID 70691691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).