8-N-(cyclopropylmethyl)-2-(2,6-diazaspiro[3.3]heptan-2-yl)-4-N-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine

C22H26N8S — CID 53494876

IUPAC8-N-(cyclopropylmethyl)-2-(2,6-diazaspiro[3.3]heptan-2-yl)-4-N-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine
SMILESCSc1ccccc1Nc1nc(N2CC3(CNC3)C2)nc2c(NCC3CC3)ncnc12
InChIInChI=1S/C22H26N8S/c1-31-16-5-3-2-4-15(16)27-20-17-18(19(26-13-25-17)24-8-14-6-7-14)28-21(29-20)30-11-22(12-30)9-23-10-22/h2-5,13-14,23H,6-12H2,1H3,(H,24,25,26)(H,27,28,29)
InChIKeyHWRXWXISYHCNJM-UHFFFAOYSA-N
MW434.57 g/mol
LogP3.12
Rot. Bonds7

About 8-N-(cyclopropylmethyl)-2-(2,6-diazaspiro[3.3]heptan-2-yl)-4-N-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine

8-N-(cyclopropylmethyl)-2-(2,6-diazaspiro[3.3]heptan-2-yl)-4-N-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine (PubChem CID 53494876) has the molecular formula C22H26N8S and a molecular weight of 434.57 g/mol. Its IUPAC name is 8-N-(cyclopropylmethyl)-2-(2,6-diazaspiro[3.3]heptan-2-yl)-4-N-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine.

Molecular Properties

Compound Name8-N-(cyclopropylmethyl)-2-(2,6-diazaspiro[3.3]heptan-2-yl)-4-N-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine
PubChem CID53494876
Molecular FormulaC22H26N8S
Molecular Weight434.57 g/mol
Exact Mass434.20
IUPAC Name8-N-(cyclopropylmethyl)-2-(2,6-diazaspiro[3.3]heptan-2-yl)-4-N-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine
SMILESCSc1ccccc1Nc1nc(N2CC3(CNC3)C2)nc2c(NCC3CC3)ncnc12
InChIInChI=1S/C22H26N8S/c1-31-16-5-3-2-4-15(16)27-20-17-18(19(26-13-25-17)24-8-14-6-7-14)28-21(29-20)30-11-22(12-30)9-23-10-22/h2-5,13-14,23H,6-12H2,1H3,(H,24,25,26)(H,27,28,29)
InChIKeyHWRXWXISYHCNJM-UHFFFAOYSA-N
XLogP3.12
TPSA90.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 8-N-(cyclopropylmethyl)-2-(2,6-diazaspiro[3.3]heptan-2-yl)-4-N-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine with MolForge

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Related Compounds

Khk-IN-1
CID 53348216
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
8-N-(cyclopropylmethyl)-2-(2,7-diazaspiro[4.4]nonan-2-yl)-4-N-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine
CID 66552425
8-N-(cyclopropylmethyl)-2-(2,6-diazaspiro[3.4]octan-6-yl)-4-N-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine
CID 66552476
8-N-(cyclopropylmethyl)-2-(3,9-diazaspiro[5.5]undecan-3-yl)-4-N-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine
CID 66552477

Frequently Asked Questions

What is the IUPAC name of 8-N-(cyclopropylmethyl)-2-(2,6-diazaspiro[3.3]heptan-2-yl)-4-N-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine?
The IUPAC name of 8-N-(cyclopropylmethyl)-2-(2,6-diazaspiro[3.3]heptan-2-yl)-4-N-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine (CID 53494876) is 8-N-(cyclopropylmethyl)-2-(2,6-diazaspiro[3.3]heptan-2-yl)-4-N-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine.
What is the SMILES notation for 8-N-(cyclopropylmethyl)-2-(2,6-diazaspiro[3.3]heptan-2-yl)-4-N-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine?
The canonical SMILES for 8-N-(cyclopropylmethyl)-2-(2,6-diazaspiro[3.3]heptan-2-yl)-4-N-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine is CSc1ccccc1Nc1nc(N2CC3(CNC3)C2)nc2c(NCC3CC3)ncnc12.
What is the InChIKey of 8-N-(cyclopropylmethyl)-2-(2,6-diazaspiro[3.3]heptan-2-yl)-4-N-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine?
The InChIKey is HWRXWXISYHCNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8S/c1-31-16-5-3-2-4-15(16)27-20-17-18(19(26-13-25-17)24-8-14-6-7-14)28-21(29-20)30-11-22(12-30)9-23-10-22/h2-5,13-14,23H,6-12H2,1H3,(H,24,25,26)(H,27,28,29).
What are the key properties of 8-N-(cyclopropylmethyl)-2-(2,6-diazaspiro[3.3]heptan-2-yl)-4-N-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine?
8-N-(cyclopropylmethyl)-2-(2,6-diazaspiro[3.3]heptan-2-yl)-4-N-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine has a molecular weight of 434.57 g/mol, XLogP of 3.12, 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-(2,6-diazaspiro[3.3]heptan-2-yl)-4-N-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine is sourced from PubChem (CID 53494876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).