8-N-(cyclopropylmethyl)-2-N-methyl-4-N-(2-methylsulfanylphenyl)-2-N-(piperidin-4-ylmethyl)pyrimido[5,4-d]pyrimidine-2,4,8-triamine

C24H32N8S — CID 66552363

IUPAC8-N-(cyclopropylmethyl)-2-N-methyl-4-N-(2-methylsulfanylphenyl)-2-N-(piperidin-4-ylmethyl)pyrimido[5,4-d]pyrimidine-2,4,8-triamine
SMILESCSc1ccccc1Nc1nc(N(C)CC2CCNCC2)nc2c(NCC3CC3)ncnc12
InChIInChI=1S/C24H32N8S/c1-32(14-17-9-11-25-12-10-17)24-30-21-20(27-15-28-22(21)26-13-16-7-8-16)23(31-24)29-18-5-3-4-6-19(18)33-2/h3-6,15-17,25H,7-14H2,1-2H3,(H,26,27,28)(H,29,30,31)
InChIKeyMCTSZZZMNZBLBL-UHFFFAOYSA-N
MW464.64 g/mol
LogP4.14
Rot. Bonds9

About 8-N-(cyclopropylmethyl)-2-N-methyl-4-N-(2-methylsulfanylphenyl)-2-N-(piperidin-4-ylmethyl)pyrimido[5,4-d]pyrimidine-2,4,8-triamine

8-N-(cyclopropylmethyl)-2-N-methyl-4-N-(2-methylsulfanylphenyl)-2-N-(piperidin-4-ylmethyl)pyrimido[5,4-d]pyrimidine-2,4,8-triamine (PubChem CID 66552363) has the molecular formula C24H32N8S and a molecular weight of 464.64 g/mol. Its IUPAC name is 8-N-(cyclopropylmethyl)-2-N-methyl-4-N-(2-methylsulfanylphenyl)-2-N-(piperidin-4-ylmethyl)pyrimido[5,4-d]pyrimidine-2,4,8-triamine.

Molecular Properties

Compound Name8-N-(cyclopropylmethyl)-2-N-methyl-4-N-(2-methylsulfanylphenyl)-2-N-(piperidin-4-ylmethyl)pyrimido[5,4-d]pyrimidine-2,4,8-triamine
PubChem CID66552363
Molecular FormulaC24H32N8S
Molecular Weight464.64 g/mol
Exact Mass464.25
IUPAC Name8-N-(cyclopropylmethyl)-2-N-methyl-4-N-(2-methylsulfanylphenyl)-2-N-(piperidin-4-ylmethyl)pyrimido[5,4-d]pyrimidine-2,4,8-triamine
SMILESCSc1ccccc1Nc1nc(N(C)CC2CCNCC2)nc2c(NCC3CC3)ncnc12
InChIInChI=1S/C24H32N8S/c1-32(14-17-9-11-25-12-10-17)24-30-21-20(27-15-28-22(21)26-13-16-7-8-16)23(31-24)29-18-5-3-4-6-19(18)33-2/h3-6,15-17,25H,7-14H2,1-2H3,(H,26,27,28)(H,29,30,31)
InChIKeyMCTSZZZMNZBLBL-UHFFFAOYSA-N
XLogP4.14
TPSA90.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.64
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 8-N-(cyclopropylmethyl)-2-N-methyl-4-N-(2-methylsulfanylphenyl)-2-N-(piperidin-4-ylmethyl)pyrimido[5,4-d]pyrimidine-2,4,8-triamine with MolForge

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Related Compounds

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
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
4-N-(2-methylsulfanylphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine
CID 53494877
8-N-(cyclopropylmethyl)-2-(3-methylpiperazin-1-yl)-4-N-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine
CID 66552359
8-N-(cyclopropylmethyl)-2-[(2R)-2-methylpiperazin-1-yl]-4-N-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine
CID 66552360
8-N-(cyclopropylmethyl)-2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-N-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine
CID 66552361
8-N-(cyclopropylmethyl)-2-(3,3-dimethylpiperazin-1-yl)-4-N-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine
CID 66552362

Frequently Asked Questions

What is the IUPAC name of 8-N-(cyclopropylmethyl)-2-N-methyl-4-N-(2-methylsulfanylphenyl)-2-N-(piperidin-4-ylmethyl)pyrimido[5,4-d]pyrimidine-2,4,8-triamine?
The IUPAC name of 8-N-(cyclopropylmethyl)-2-N-methyl-4-N-(2-methylsulfanylphenyl)-2-N-(piperidin-4-ylmethyl)pyrimido[5,4-d]pyrimidine-2,4,8-triamine (CID 66552363) is 8-N-(cyclopropylmethyl)-2-N-methyl-4-N-(2-methylsulfanylphenyl)-2-N-(piperidin-4-ylmethyl)pyrimido[5,4-d]pyrimidine-2,4,8-triamine.
What is the SMILES notation for 8-N-(cyclopropylmethyl)-2-N-methyl-4-N-(2-methylsulfanylphenyl)-2-N-(piperidin-4-ylmethyl)pyrimido[5,4-d]pyrimidine-2,4,8-triamine?
The canonical SMILES for 8-N-(cyclopropylmethyl)-2-N-methyl-4-N-(2-methylsulfanylphenyl)-2-N-(piperidin-4-ylmethyl)pyrimido[5,4-d]pyrimidine-2,4,8-triamine is CSc1ccccc1Nc1nc(N(C)CC2CCNCC2)nc2c(NCC3CC3)ncnc12.
What is the InChIKey of 8-N-(cyclopropylmethyl)-2-N-methyl-4-N-(2-methylsulfanylphenyl)-2-N-(piperidin-4-ylmethyl)pyrimido[5,4-d]pyrimidine-2,4,8-triamine?
The InChIKey is MCTSZZZMNZBLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N8S/c1-32(14-17-9-11-25-12-10-17)24-30-21-20(27-15-28-22(21)26-13-16-7-8-16)23(31-24)29-18-5-3-4-6-19(18)33-2/h3-6,15-17,25H,7-14H2,1-2H3,(H,26,27,28)(H,29,30,31).
What are the key properties of 8-N-(cyclopropylmethyl)-2-N-methyl-4-N-(2-methylsulfanylphenyl)-2-N-(piperidin-4-ylmethyl)pyrimido[5,4-d]pyrimidine-2,4,8-triamine?
8-N-(cyclopropylmethyl)-2-N-methyl-4-N-(2-methylsulfanylphenyl)-2-N-(piperidin-4-ylmethyl)pyrimido[5,4-d]pyrimidine-2,4,8-triamine has a molecular weight of 464.64 g/mol, XLogP of 4.14, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-(cyclopropylmethyl)-2-N-methyl-4-N-(2-methylsulfanylphenyl)-2-N-(piperidin-4-ylmethyl)pyrimido[5,4-d]pyrimidine-2,4,8-triamine is sourced from PubChem (CID 66552363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).