8-N-(cyclopropylmethyl)-2-(2,6-diazaspiro[3.4]octan-6-yl)-4-N-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine

C23H28N8S — CID 66552476

IUPAC8-N-(cyclopropylmethyl)-2-(2,6-diazaspiro[3.4]octan-6-yl)-4-N-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine
SMILESCSc1ccccc1Nc1nc(N2CCC3(CNC3)C2)nc2c(NCC3CC3)ncnc12
InChIInChI=1S/C23H28N8S/c1-32-17-5-3-2-4-16(17)28-21-18-19(20(27-14-26-18)25-10-15-6-7-15)29-22(30-21)31-9-8-23(13-31)11-24-12-23/h2-5,14-15,24H,6-13H2,1H3,(H,25,26,27)(H,28,29,30)
InChIKeyKJSUZJQNDNOXPX-UHFFFAOYSA-N
MW448.60 g/mol
LogP3.51
Rot. Bonds7

About 8-N-(cyclopropylmethyl)-2-(2,6-diazaspiro[3.4]octan-6-yl)-4-N-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine

8-N-(cyclopropylmethyl)-2-(2,6-diazaspiro[3.4]octan-6-yl)-4-N-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine (PubChem CID 66552476) has the molecular formula C23H28N8S and a molecular weight of 448.60 g/mol. Its IUPAC name is 8-N-(cyclopropylmethyl)-2-(2,6-diazaspiro[3.4]octan-6-yl)-4-N-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine.

Molecular Properties

Compound Name8-N-(cyclopropylmethyl)-2-(2,6-diazaspiro[3.4]octan-6-yl)-4-N-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine
PubChem CID66552476
Molecular FormulaC23H28N8S
Molecular Weight448.60 g/mol
Exact Mass448.22
IUPAC Name8-N-(cyclopropylmethyl)-2-(2,6-diazaspiro[3.4]octan-6-yl)-4-N-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine
SMILESCSc1ccccc1Nc1nc(N2CCC3(CNC3)C2)nc2c(NCC3CC3)ncnc12
InChIInChI=1S/C23H28N8S/c1-32-17-5-3-2-4-16(17)28-21-18-19(20(27-14-26-18)25-10-15-6-7-15)29-22(30-21)31-9-8-23(13-31)11-24-12-23/h2-5,14-15,24H,6-13H2,1H3,(H,25,26,27)(H,28,29,30)
InChIKeyKJSUZJQNDNOXPX-UHFFFAOYSA-N
XLogP3.51
TPSA90.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.60
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 8-N-(cyclopropylmethyl)-2-(2,6-diazaspiro[3.4]octan-6-yl)-4-N-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-N-(cyclopropylmethyl)-2-(2,6-diazaspiro[3.4]octan-6-yl)-4-N-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine?
The IUPAC name of 8-N-(cyclopropylmethyl)-2-(2,6-diazaspiro[3.4]octan-6-yl)-4-N-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine (CID 66552476) is 8-N-(cyclopropylmethyl)-2-(2,6-diazaspiro[3.4]octan-6-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[3.4]octan-6-yl)-4-N-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine?
The canonical SMILES for 8-N-(cyclopropylmethyl)-2-(2,6-diazaspiro[3.4]octan-6-yl)-4-N-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine is CSc1ccccc1Nc1nc(N2CCC3(CNC3)C2)nc2c(NCC3CC3)ncnc12.
What is the InChIKey of 8-N-(cyclopropylmethyl)-2-(2,6-diazaspiro[3.4]octan-6-yl)-4-N-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine?
The InChIKey is KJSUZJQNDNOXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8S/c1-32-17-5-3-2-4-16(17)28-21-18-19(20(27-14-26-18)25-10-15-6-7-15)29-22(30-21)31-9-8-23(13-31)11-24-12-23/h2-5,14-15,24H,6-13H2,1H3,(H,25,26,27)(H,28,29,30).
What are the key properties of 8-N-(cyclopropylmethyl)-2-(2,6-diazaspiro[3.4]octan-6-yl)-4-N-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine?
8-N-(cyclopropylmethyl)-2-(2,6-diazaspiro[3.4]octan-6-yl)-4-N-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine has a molecular weight of 448.60 g/mol, XLogP of 3.51, 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[3.4]octan-6-yl)-4-N-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine is sourced from PubChem (CID 66552476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).