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

C21H26N8O2S — CID 70683270

IUPAC8-N-(cyclopropylmethyl)-4-N-(2-methylsulfonylphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine
SMILESCS(=O)(=O)c1ccccc1Nc1nc(N2CCNCC2)nc2c(NCC3CC3)ncnc12
InChIInChI=1S/C21H26N8O2S/c1-32(30,31)16-5-3-2-4-15(16)26-20-17-18(19(25-13-24-17)23-12-14-6-7-14)27-21(28-20)29-10-8-22-9-11-29/h2-5,13-14,22H,6-12H2,1H3,(H,23,24,25)(H,26,27,28)
InChIKeyKRRZJPGYPJAWIF-UHFFFAOYSA-N
MW454.56 g/mol
LogP1.80
Rot. Bonds7

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

8-N-(cyclopropylmethyl)-4-N-(2-methylsulfonylphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine (PubChem CID 70683270) has the molecular formula C21H26N8O2S and a molecular weight of 454.56 g/mol. Its IUPAC name is 8-N-(cyclopropylmethyl)-4-N-(2-methylsulfonylphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine.

Molecular Properties

Compound Name8-N-(cyclopropylmethyl)-4-N-(2-methylsulfonylphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine
PubChem CID70683270
Molecular FormulaC21H26N8O2S
Molecular Weight454.56 g/mol
Exact Mass454.19
IUPAC Name8-N-(cyclopropylmethyl)-4-N-(2-methylsulfonylphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine
SMILESCS(=O)(=O)c1ccccc1Nc1nc(N2CCNCC2)nc2c(NCC3CC3)ncnc12
InChIInChI=1S/C21H26N8O2S/c1-32(30,31)16-5-3-2-4-15(16)26-20-17-18(19(25-13-24-17)23-12-14-6-7-14)27-21(28-20)29-10-8-22-9-11-29/h2-5,13-14,22H,6-12H2,1H3,(H,23,24,25)(H,26,27,28)
InChIKeyKRRZJPGYPJAWIF-UHFFFAOYSA-N
XLogP1.80
TPSA125.03 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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Related Compounds

Khk-IN-1
CID 53348216
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
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

Frequently Asked Questions

What is the IUPAC name of 8-N-(cyclopropylmethyl)-4-N-(2-methylsulfonylphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine?
The IUPAC name of 8-N-(cyclopropylmethyl)-4-N-(2-methylsulfonylphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine (CID 70683270) is 8-N-(cyclopropylmethyl)-4-N-(2-methylsulfonylphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine.
What is the SMILES notation for 8-N-(cyclopropylmethyl)-4-N-(2-methylsulfonylphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine?
The canonical SMILES for 8-N-(cyclopropylmethyl)-4-N-(2-methylsulfonylphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine is CS(=O)(=O)c1ccccc1Nc1nc(N2CCNCC2)nc2c(NCC3CC3)ncnc12.
What is the InChIKey of 8-N-(cyclopropylmethyl)-4-N-(2-methylsulfonylphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine?
The InChIKey is KRRZJPGYPJAWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N8O2S/c1-32(30,31)16-5-3-2-4-15(16)26-20-17-18(19(25-13-24-17)23-12-14-6-7-14)27-21(28-20)29-10-8-22-9-11-29/h2-5,13-14,22H,6-12H2,1H3,(H,23,24,25)(H,26,27,28).
What are the key properties of 8-N-(cyclopropylmethyl)-4-N-(2-methylsulfonylphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine?
8-N-(cyclopropylmethyl)-4-N-(2-methylsulfonylphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine has a molecular weight of 454.56 g/mol, XLogP of 1.80, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-(cyclopropylmethyl)-4-N-(2-methylsulfonylphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine is sourced from PubChem (CID 70683270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).