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

C17H20N8S — CID 53494877

IUPAC4-N-(2-methylsulfanylphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine
SMILESCSc1ccccc1Nc1nc(N2CCNCC2)nc2c(N)ncnc12
InChIInChI=1S/C17H20N8S/c1-26-12-5-3-2-4-11(12)22-16-14-13(15(18)21-10-20-14)23-17(24-16)25-8-6-19-7-9-25/h2-5,10,19H,6-9H2,1H3,(H2,18,20,21)(H,22,23,24)
InChIKeyPNOKOKCTKHDOEK-UHFFFAOYSA-N
MW368.47 g/mol
LogP1.88
Rot. Bonds4

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

4-N-(2-methylsulfanylphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine (PubChem CID 53494877) has the molecular formula C17H20N8S and a molecular weight of 368.47 g/mol. Its IUPAC name is 4-N-(2-methylsulfanylphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine.

Molecular Properties

Compound Name4-N-(2-methylsulfanylphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine
PubChem CID53494877
Molecular FormulaC17H20N8S
Molecular Weight368.47 g/mol
Exact Mass368.15
IUPAC Name4-N-(2-methylsulfanylphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine
SMILESCSc1ccccc1Nc1nc(N2CCNCC2)nc2c(N)ncnc12
InChIInChI=1S/C17H20N8S/c1-26-12-5-3-2-4-11(12)22-16-14-13(15(18)21-10-20-14)23-17(24-16)25-8-6-19-7-9-25/h2-5,10,19H,6-9H2,1H3,(H2,18,20,21)(H,22,23,24)
InChIKeyPNOKOKCTKHDOEK-UHFFFAOYSA-N
XLogP1.88
TPSA104.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-N-(2-methylsulfanylphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Methyl-2-(4-methylpiperazin-1-yl)-5H-pyrimido[4,5-b][1,4]benzothiazine
CID 44423602
Khk-IN-1
CID 53348216
N~8~-(Cyclopropylmethyl)-N~4~-(2-Methylphenyl)-2-(Piperazin-1-Yl)pyrimido[5,4-D]pyrimidine-4,8-Diamine
CID 53348215
N~8~-(Cyclopropylmethyl)-2-(2,6-Diazaspiro[3.3]hept-2-Yl)-N~4~-[2-(Methylsulfanyl)phenyl]pyrimido[5,4-D]pyrimidine-4,8-Diamine
CID 53494876
6-(Phenothiazin-10-ylmethyl)pteridine-2,4-diamine
CID 486243
4-methyl-5-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-N-phenyl-1,3-thiazol-2-amine
CID 126535094
4-methyl-N-phenyl-5-[2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-2-amine
CID 126535189
N,4-dimethyl-5-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-N-phenyl-1,3-thiazol-2-amine
CID 135286350
6-(4a,10a-Dihydrophenothiazin-10-ylmethyl)pteridine-2,4-diamine
CID 49863453
4-N-(2-methylsulfanylphenyl)-2-piperazin-1-yl-8-N-(pyridin-2-ylmethyl)pyrimido[5,4-d]pyrimidine-4,8-diamine
CID 53348217
8-N-(2-methoxyethyl)-4-N-(2-methylsulfanylphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine
CID 53494875
8-N-(cyclopropylmethyl)-2-(3-methylpiperazin-1-yl)-4-N-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine
CID 66552359

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-methylsulfanylphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine?
The IUPAC name of 4-N-(2-methylsulfanylphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine (CID 53494877) is 4-N-(2-methylsulfanylphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine.
What is the SMILES notation for 4-N-(2-methylsulfanylphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine?
The canonical SMILES for 4-N-(2-methylsulfanylphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine is CSc1ccccc1Nc1nc(N2CCNCC2)nc2c(N)ncnc12.
What is the InChIKey of 4-N-(2-methylsulfanylphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine?
The InChIKey is PNOKOKCTKHDOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N8S/c1-26-12-5-3-2-4-11(12)22-16-14-13(15(18)21-10-20-14)23-17(24-16)25-8-6-19-7-9-25/h2-5,10,19H,6-9H2,1H3,(H2,18,20,21)(H,22,23,24).
What are the key properties of 4-N-(2-methylsulfanylphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine?
4-N-(2-methylsulfanylphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine has a molecular weight of 368.47 g/mol, XLogP of 1.88, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-methylsulfanylphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine is sourced from PubChem (CID 53494877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).