8-N-(2,2-dimethylpropyl)-2-[4-(4-ethyl-1,2,4-triazol-3-yl)-2-methoxyphenyl]-6-methyl-1H-pyrido[3,4-d]pyrimidine-2,8-diamine

C24H32N8O — CID 172786800

IUPAC8-N-(2,2-dimethylpropyl)-2-[4-(4-ethyl-1,2,4-triazol-3-yl)-2-methoxyphenyl]-6-methyl-1H-pyrido[3,4-d]pyrimidine-2,8-diamine
SMILESCCn1cnnc1-c1ccc(C2(N)N=Cc3cc(C)nc(NCC(C)(C)C)c3N2)c(OC)c1
InChIInChI=1S/C24H32N8O/c1-7-32-14-28-31-22(32)16-8-9-18(19(11-16)33-6)24(25)27-12-17-10-15(2)29-21(20(17)30-24)26-13-23(3,4)5/h8-12,14,30H,7,13,25H2,1-6H3,(H,26,29)
InChIKeyOZWCZWBRWYQJCJ-UHFFFAOYSA-N
MW448.58 g/mol
LogP3.75
Rot. Bonds6

About 8-N-(2,2-dimethylpropyl)-2-[4-(4-ethyl-1,2,4-triazol-3-yl)-2-methoxyphenyl]-6-methyl-1H-pyrido[3,4-d]pyrimidine-2,8-diamine

8-N-(2,2-dimethylpropyl)-2-[4-(4-ethyl-1,2,4-triazol-3-yl)-2-methoxyphenyl]-6-methyl-1H-pyrido[3,4-d]pyrimidine-2,8-diamine (PubChem CID 172786800) has the molecular formula C24H32N8O and a molecular weight of 448.58 g/mol. Its IUPAC name is 8-N-(2,2-dimethylpropyl)-2-[4-(4-ethyl-1,2,4-triazol-3-yl)-2-methoxyphenyl]-6-methyl-1H-pyrido[3,4-d]pyrimidine-2,8-diamine.

Molecular Properties

Compound Name8-N-(2,2-dimethylpropyl)-2-[4-(4-ethyl-1,2,4-triazol-3-yl)-2-methoxyphenyl]-6-methyl-1H-pyrido[3,4-d]pyrimidine-2,8-diamine
PubChem CID172786800
Molecular FormulaC24H32N8O
Molecular Weight448.58 g/mol
Exact Mass448.27
IUPAC Name8-N-(2,2-dimethylpropyl)-2-[4-(4-ethyl-1,2,4-triazol-3-yl)-2-methoxyphenyl]-6-methyl-1H-pyrido[3,4-d]pyrimidine-2,8-diamine
SMILESCCn1cnnc1-c1ccc(C2(N)N=Cc3cc(C)nc(NCC(C)(C)C)c3N2)c(OC)c1
InChIInChI=1S/C24H32N8O/c1-7-32-14-28-31-22(32)16-8-9-18(19(11-16)33-6)24(25)27-12-17-10-15(2)29-21(20(17)30-24)26-13-23(3,4)5/h8-12,14,30H,7,13,25H2,1-6H3,(H,26,29)
InChIKeyOZWCZWBRWYQJCJ-UHFFFAOYSA-N
XLogP3.75
TPSA115.27 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.58
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 8-N-(2,2-dimethylpropyl)-2-[4-(4-ethyl-1,2,4-triazol-3-yl)-2-methoxyphenyl]-6-methyl-1H-pyrido[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-[4-(4-ethyl-1,2,4-triazol-3-yl)-2-methoxyphenyl]-6-methyl-1H-pyrido[3,4-d]pyrimidine-2,8-diamine?
The IUPAC name of 8-N-(2,2-dimethylpropyl)-2-[4-(4-ethyl-1,2,4-triazol-3-yl)-2-methoxyphenyl]-6-methyl-1H-pyrido[3,4-d]pyrimidine-2,8-diamine (CID 172786800) is 8-N-(2,2-dimethylpropyl)-2-[4-(4-ethyl-1,2,4-triazol-3-yl)-2-methoxyphenyl]-6-methyl-1H-pyrido[3,4-d]pyrimidine-2,8-diamine.
What is the SMILES notation for 8-N-(2,2-dimethylpropyl)-2-[4-(4-ethyl-1,2,4-triazol-3-yl)-2-methoxyphenyl]-6-methyl-1H-pyrido[3,4-d]pyrimidine-2,8-diamine?
The canonical SMILES for 8-N-(2,2-dimethylpropyl)-2-[4-(4-ethyl-1,2,4-triazol-3-yl)-2-methoxyphenyl]-6-methyl-1H-pyrido[3,4-d]pyrimidine-2,8-diamine is CCn1cnnc1-c1ccc(C2(N)N=Cc3cc(C)nc(NCC(C)(C)C)c3N2)c(OC)c1.
What is the InChIKey of 8-N-(2,2-dimethylpropyl)-2-[4-(4-ethyl-1,2,4-triazol-3-yl)-2-methoxyphenyl]-6-methyl-1H-pyrido[3,4-d]pyrimidine-2,8-diamine?
The InChIKey is OZWCZWBRWYQJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N8O/c1-7-32-14-28-31-22(32)16-8-9-18(19(11-16)33-6)24(25)27-12-17-10-15(2)29-21(20(17)30-24)26-13-23(3,4)5/h8-12,14,30H,7,13,25H2,1-6H3,(H,26,29).
What are the key properties of 8-N-(2,2-dimethylpropyl)-2-[4-(4-ethyl-1,2,4-triazol-3-yl)-2-methoxyphenyl]-6-methyl-1H-pyrido[3,4-d]pyrimidine-2,8-diamine?
8-N-(2,2-dimethylpropyl)-2-[4-(4-ethyl-1,2,4-triazol-3-yl)-2-methoxyphenyl]-6-methyl-1H-pyrido[3,4-d]pyrimidine-2,8-diamine has a molecular weight of 448.58 g/mol, XLogP of 3.75, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-(2,2-dimethylpropyl)-2-[4-(4-ethyl-1,2,4-triazol-3-yl)-2-methoxyphenyl]-6-methyl-1H-pyrido[3,4-d]pyrimidine-2,8-diamine is sourced from PubChem (CID 172786800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).