6-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine

C24H22N8O3S — CID 166927757

IUPAC6-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine
SMILESCc1cc(Nc2ncnc3cnc(N4CCCS4(=O)=O)nc23)ccc1Oc1ccc2c(c1)ncn2C
InChIInChI=1S/C24H22N8O3S/c1-15-10-16(4-7-21(15)35-17-5-6-20-18(11-17)28-14-31(20)2)29-23-22-19(26-13-27-23)12-25-24(30-22)32-8-3-9-36(32,33)34/h4-7,10-14H,3,8-9H2,1-2H3,(H,26,27,29)
InChIKeyBHSYGJDMKZAUDX-UHFFFAOYSA-N
MW502.56 g/mol
LogP3.69
Rot. Bonds5

About 6-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine

6-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine (PubChem CID 166927757) has the molecular formula C24H22N8O3S and a molecular weight of 502.56 g/mol. Its IUPAC name is 6-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine
PubChem CID166927757
Molecular FormulaC24H22N8O3S
Molecular Weight502.56 g/mol
Exact Mass502.15
IUPAC Name6-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine
SMILESCc1cc(Nc2ncnc3cnc(N4CCCS4(=O)=O)nc23)ccc1Oc1ccc2c(c1)ncn2C
InChIInChI=1S/C24H22N8O3S/c1-15-10-16(4-7-21(15)35-17-5-6-20-18(11-17)28-14-31(20)2)29-23-22-19(26-13-27-23)12-25-24(30-22)32-8-3-9-36(32,33)34/h4-7,10-14H,3,8-9H2,1-2H3,(H,26,27,29)
InChIKeyBHSYGJDMKZAUDX-UHFFFAOYSA-N
XLogP3.69
TPSA128.02 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.56
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 6-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine?
The IUPAC name of 6-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine (CID 166927757) is 6-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine.
What is the SMILES notation for 6-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine?
The canonical SMILES for 6-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine is Cc1cc(Nc2ncnc3cnc(N4CCCS4(=O)=O)nc23)ccc1Oc1ccc2c(c1)ncn2C.
What is the InChIKey of 6-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine?
The InChIKey is BHSYGJDMKZAUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N8O3S/c1-15-10-16(4-7-21(15)35-17-5-6-20-18(11-17)28-14-31(20)2)29-23-22-19(26-13-27-23)12-25-24(30-22)32-8-3-9-36(32,33)34/h4-7,10-14H,3,8-9H2,1-2H3,(H,26,27,29).
What are the key properties of 6-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine?
6-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine has a molecular weight of 502.56 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 166927757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).