8-N-(cyclopropylmethyl)-2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-N-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine

C23H30N8S — CID 66552361

IUPAC8-N-(cyclopropylmethyl)-2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-N-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine
SMILESCSc1ccccc1Nc1nc(N2C[C@@H](C)N[C@@H](C)C2)nc2c(NCC3CC3)ncnc12
InChIInChI=1S/C23H30N8S/c1-14-11-31(12-15(2)27-14)23-29-20-19(25-13-26-21(20)24-10-16-8-9-16)22(30-23)28-17-6-4-5-7-18(17)32-3/h4-7,13-16,27H,8-12H2,1-3H3,(H,24,25,26)(H,28,29,30)/t14-,15+
InChIKeyVNRXKVJEJVEFHR-GASCZTMLSA-N
MW450.62 g/mol
LogP3.89
Rot. Bonds7

About 8-N-(cyclopropylmethyl)-2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-N-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine

8-N-(cyclopropylmethyl)-2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-N-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine (PubChem CID 66552361) has the molecular formula C23H30N8S and a molecular weight of 450.62 g/mol. Its IUPAC name is 8-N-(cyclopropylmethyl)-2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-N-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine.

Molecular Properties

Compound Name8-N-(cyclopropylmethyl)-2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-N-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine
PubChem CID66552361
Molecular FormulaC23H30N8S
Molecular Weight450.62 g/mol
Exact Mass450.23
IUPAC Name8-N-(cyclopropylmethyl)-2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-N-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine
SMILESCSc1ccccc1Nc1nc(N2C[C@@H](C)N[C@@H](C)C2)nc2c(NCC3CC3)ncnc12
InChIInChI=1S/C23H30N8S/c1-14-11-31(12-15(2)27-14)23-29-20-19(25-13-26-21(20)24-10-16-8-9-16)22(30-23)28-17-6-4-5-7-18(17)32-3/h4-7,13-16,27H,8-12H2,1-3H3,(H,24,25,26)(H,28,29,30)/t14-,15+
InChIKeyVNRXKVJEJVEFHR-GASCZTMLSA-N
XLogP3.89
TPSA90.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.62
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 8-N-(cyclopropylmethyl)-2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-N-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine with MolForge

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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
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-(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-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-N-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine?
The IUPAC name of 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) is 8-N-(cyclopropylmethyl)-2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-N-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine.
What is the SMILES notation for 8-N-(cyclopropylmethyl)-2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-N-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine?
The canonical SMILES for 8-N-(cyclopropylmethyl)-2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-N-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine is CSc1ccccc1Nc1nc(N2C[C@@H](C)N[C@@H](C)C2)nc2c(NCC3CC3)ncnc12.
What is the InChIKey of 8-N-(cyclopropylmethyl)-2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-N-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine?
The InChIKey is VNRXKVJEJVEFHR-GASCZTMLSA-N. The full InChI is InChI=1S/C23H30N8S/c1-14-11-31(12-15(2)27-14)23-29-20-19(25-13-26-21(20)24-10-16-8-9-16)22(30-23)28-17-6-4-5-7-18(17)32-3/h4-7,13-16,27H,8-12H2,1-3H3,(H,24,25,26)(H,28,29,30)/t14-,15+.
What are the key properties of 8-N-(cyclopropylmethyl)-2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-N-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine?
8-N-(cyclopropylmethyl)-2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-N-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine has a molecular weight of 450.62 g/mol, XLogP of 3.89, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-(cyclopropylmethyl)-2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-N-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine is sourced from PubChem (CID 66552361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).