2-N-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methyl-8-N-(oxetan-3-ylmethyl)pyrido[3,4-d]pyrimidine-2,8-diamine

C23H26N8O2 — CID 118348861

IUPAC2-N-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methyl-8-N-(oxetan-3-ylmethyl)pyrido[3,4-d]pyrimidine-2,8-diamine
SMILESCCOc1cc(-c2nncn2C)ccc1Nc1ncc2cc(C)nc(NCC3COC3)c2n1
InChIInChI=1S/C23H26N8O2/c1-4-33-19-8-16(22-30-26-13-31(22)3)5-6-18(19)28-23-25-10-17-7-14(2)27-21(20(17)29-23)24-9-15-11-32-12-15/h5-8,10,13,15H,4,9,11-12H2,1-3H3,(H,24,27)(H,25,28,29)
InChIKeyINSBOMHIEALPHX-UHFFFAOYSA-N
MW446.52 g/mol
LogP3.33
Rot. Bonds8

About 2-N-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methyl-8-N-(oxetan-3-ylmethyl)pyrido[3,4-d]pyrimidine-2,8-diamine

2-N-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methyl-8-N-(oxetan-3-ylmethyl)pyrido[3,4-d]pyrimidine-2,8-diamine (PubChem CID 118348861) has the molecular formula C23H26N8O2 and a molecular weight of 446.52 g/mol. Its IUPAC name is 2-N-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methyl-8-N-(oxetan-3-ylmethyl)pyrido[3,4-d]pyrimidine-2,8-diamine.

Molecular Properties

Compound Name2-N-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methyl-8-N-(oxetan-3-ylmethyl)pyrido[3,4-d]pyrimidine-2,8-diamine
PubChem CID118348861
Molecular FormulaC23H26N8O2
Molecular Weight446.52 g/mol
Exact Mass446.22
IUPAC Name2-N-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methyl-8-N-(oxetan-3-ylmethyl)pyrido[3,4-d]pyrimidine-2,8-diamine
SMILESCCOc1cc(-c2nncn2C)ccc1Nc1ncc2cc(C)nc(NCC3COC3)c2n1
InChIInChI=1S/C23H26N8O2/c1-4-33-19-8-16(22-30-26-13-31(22)3)5-6-18(19)28-23-25-10-17-7-14(2)27-21(20(17)29-23)24-9-15-11-32-12-15/h5-8,10,13,15H,4,9,11-12H2,1-3H3,(H,24,27)(H,25,28,29)
InChIKeyINSBOMHIEALPHX-UHFFFAOYSA-N
XLogP3.33
TPSA111.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-N-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methyl-8-N-(oxetan-3-ylmethyl)pyrido[3,4-d]pyrimidine-2,8-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methyl-8-N-(oxetan-3-ylmethyl)pyrido[3,4-d]pyrimidine-2,8-diamine?
The IUPAC name of 2-N-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methyl-8-N-(oxetan-3-ylmethyl)pyrido[3,4-d]pyrimidine-2,8-diamine (CID 118348861) is 2-N-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methyl-8-N-(oxetan-3-ylmethyl)pyrido[3,4-d]pyrimidine-2,8-diamine.
What is the SMILES notation for 2-N-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methyl-8-N-(oxetan-3-ylmethyl)pyrido[3,4-d]pyrimidine-2,8-diamine?
The canonical SMILES for 2-N-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methyl-8-N-(oxetan-3-ylmethyl)pyrido[3,4-d]pyrimidine-2,8-diamine is CCOc1cc(-c2nncn2C)ccc1Nc1ncc2cc(C)nc(NCC3COC3)c2n1.
What is the InChIKey of 2-N-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methyl-8-N-(oxetan-3-ylmethyl)pyrido[3,4-d]pyrimidine-2,8-diamine?
The InChIKey is INSBOMHIEALPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8O2/c1-4-33-19-8-16(22-30-26-13-31(22)3)5-6-18(19)28-23-25-10-17-7-14(2)27-21(20(17)29-23)24-9-15-11-32-12-15/h5-8,10,13,15H,4,9,11-12H2,1-3H3,(H,24,27)(H,25,28,29).
What are the key properties of 2-N-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methyl-8-N-(oxetan-3-ylmethyl)pyrido[3,4-d]pyrimidine-2,8-diamine?
2-N-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methyl-8-N-(oxetan-3-ylmethyl)pyrido[3,4-d]pyrimidine-2,8-diamine has a molecular weight of 446.52 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methyl-8-N-(oxetan-3-ylmethyl)pyrido[3,4-d]pyrimidine-2,8-diamine is sourced from PubChem (CID 118348861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).