8-N-(2,2-dimethylpropyl)-2-N-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-ethoxyphenyl]-6-methylpyrido[3,4-d]pyrimidine-2,8-diamine

C25H32N8O — CID 118349055

IUPAC8-N-(2,2-dimethylpropyl)-2-N-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-ethoxyphenyl]-6-methylpyrido[3,4-d]pyrimidine-2,8-diamine
SMILESCCOc1cc(-c2nnc(C)n2C)ccc1Nc1ncc2cc(C)nc(NCC(C)(C)C)c2n1
InChIInChI=1S/C25H32N8O/c1-8-34-20-12-17(23-32-31-16(3)33(23)7)9-10-19(20)29-24-26-13-18-11-15(2)28-22(21(18)30-24)27-14-25(4,5)6/h9-13H,8,14H2,1-7H3,(H,27,28)(H,26,29,30)
InChIKeyOMONHEJVJYRTAT-UHFFFAOYSA-N
MW460.59 g/mol
LogP5.04
Rot. Bonds7

About 8-N-(2,2-dimethylpropyl)-2-N-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-ethoxyphenyl]-6-methylpyrido[3,4-d]pyrimidine-2,8-diamine

8-N-(2,2-dimethylpropyl)-2-N-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-ethoxyphenyl]-6-methylpyrido[3,4-d]pyrimidine-2,8-diamine (PubChem CID 118349055) has the molecular formula C25H32N8O and a molecular weight of 460.59 g/mol. Its IUPAC name is 8-N-(2,2-dimethylpropyl)-2-N-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-ethoxyphenyl]-6-methylpyrido[3,4-d]pyrimidine-2,8-diamine.

Molecular Properties

Compound Name8-N-(2,2-dimethylpropyl)-2-N-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-ethoxyphenyl]-6-methylpyrido[3,4-d]pyrimidine-2,8-diamine
PubChem CID118349055
Molecular FormulaC25H32N8O
Molecular Weight460.59 g/mol
Exact Mass460.27
IUPAC Name8-N-(2,2-dimethylpropyl)-2-N-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-ethoxyphenyl]-6-methylpyrido[3,4-d]pyrimidine-2,8-diamine
SMILESCCOc1cc(-c2nnc(C)n2C)ccc1Nc1ncc2cc(C)nc(NCC(C)(C)C)c2n1
InChIInChI=1S/C25H32N8O/c1-8-34-20-12-17(23-32-31-16(3)33(23)7)9-10-19(20)29-24-26-13-18-11-15(2)28-22(21(18)30-24)27-14-25(4,5)6/h9-13H,8,14H2,1-7H3,(H,27,28)(H,26,29,30)
InChIKeyOMONHEJVJYRTAT-UHFFFAOYSA-N
XLogP5.04
TPSA102.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.59
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 8-N-(2,2-dimethylpropyl)-2-N-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-ethoxyphenyl]-6-methylpyrido[3,4-d]pyrimidine-2,8-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-N-(2,2-dimethylpropyl)-2-N-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-ethoxyphenyl]-6-methylpyrido[3,4-d]pyrimidine-2,8-diamine?
The IUPAC name of 8-N-(2,2-dimethylpropyl)-2-N-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-ethoxyphenyl]-6-methylpyrido[3,4-d]pyrimidine-2,8-diamine (CID 118349055) is 8-N-(2,2-dimethylpropyl)-2-N-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-ethoxyphenyl]-6-methylpyrido[3,4-d]pyrimidine-2,8-diamine.
What is the SMILES notation for 8-N-(2,2-dimethylpropyl)-2-N-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-ethoxyphenyl]-6-methylpyrido[3,4-d]pyrimidine-2,8-diamine?
The canonical SMILES for 8-N-(2,2-dimethylpropyl)-2-N-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-ethoxyphenyl]-6-methylpyrido[3,4-d]pyrimidine-2,8-diamine is CCOc1cc(-c2nnc(C)n2C)ccc1Nc1ncc2cc(C)nc(NCC(C)(C)C)c2n1.
What is the InChIKey of 8-N-(2,2-dimethylpropyl)-2-N-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-ethoxyphenyl]-6-methylpyrido[3,4-d]pyrimidine-2,8-diamine?
The InChIKey is OMONHEJVJYRTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N8O/c1-8-34-20-12-17(23-32-31-16(3)33(23)7)9-10-19(20)29-24-26-13-18-11-15(2)28-22(21(18)30-24)27-14-25(4,5)6/h9-13H,8,14H2,1-7H3,(H,27,28)(H,26,29,30).
What are the key properties of 8-N-(2,2-dimethylpropyl)-2-N-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-ethoxyphenyl]-6-methylpyrido[3,4-d]pyrimidine-2,8-diamine?
8-N-(2,2-dimethylpropyl)-2-N-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-ethoxyphenyl]-6-methylpyrido[3,4-d]pyrimidine-2,8-diamine has a molecular weight of 460.59 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-(2,2-dimethylpropyl)-2-N-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-ethoxyphenyl]-6-methylpyrido[3,4-d]pyrimidine-2,8-diamine is sourced from PubChem (CID 118349055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).