6-[2-[[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]methyl]-6-methylpyrido[3,4-d]pyrimidin-8-yl]-1-oxa-6-azaspiro[3.3]heptane

C25H27N7O2 — CID 159293902

IUPAC6-[2-[[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]methyl]-6-methylpyrido[3,4-d]pyrimidin-8-yl]-1-oxa-6-azaspiro[3.3]heptane
SMILESCCOc1cc(-c2nncn2C)ccc1Cc1ncc2cc(C)nc(N3CC4(CCO4)C3)c2n1
InChIInChI=1S/C25H27N7O2/c1-4-33-20-10-18(23-30-27-15-31(23)3)6-5-17(20)11-21-26-12-19-9-16(2)28-24(22(19)29-21)32-13-25(14-32)7-8-34-25/h5-6,9-10,12,15H,4,7-8,11,13-14H2,1-3H3
InChIKeyLALXXVQHYFJMOP-UHFFFAOYSA-N
MW457.54 g/mol
LogP3.10
Rot. Bonds6

About 6-[2-[[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]methyl]-6-methylpyrido[3,4-d]pyrimidin-8-yl]-1-oxa-6-azaspiro[3.3]heptane

6-[2-[[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]methyl]-6-methylpyrido[3,4-d]pyrimidin-8-yl]-1-oxa-6-azaspiro[3.3]heptane (PubChem CID 159293902) has the molecular formula C25H27N7O2 and a molecular weight of 457.54 g/mol. Its IUPAC name is 6-[2-[[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]methyl]-6-methylpyrido[3,4-d]pyrimidin-8-yl]-1-oxa-6-azaspiro[3.3]heptane.

Molecular Properties

Compound Name6-[2-[[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]methyl]-6-methylpyrido[3,4-d]pyrimidin-8-yl]-1-oxa-6-azaspiro[3.3]heptane
PubChem CID159293902
Molecular FormulaC25H27N7O2
Molecular Weight457.54 g/mol
Exact Mass457.22
IUPAC Name6-[2-[[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]methyl]-6-methylpyrido[3,4-d]pyrimidin-8-yl]-1-oxa-6-azaspiro[3.3]heptane
SMILESCCOc1cc(-c2nncn2C)ccc1Cc1ncc2cc(C)nc(N3CC4(CCO4)C3)c2n1
InChIInChI=1S/C25H27N7O2/c1-4-33-20-10-18(23-30-27-15-31(23)3)6-5-17(20)11-21-26-12-19-9-16(2)28-24(22(19)29-21)32-13-25(14-32)7-8-34-25/h5-6,9-10,12,15H,4,7-8,11,13-14H2,1-3H3
InChIKeyLALXXVQHYFJMOP-UHFFFAOYSA-N
XLogP3.10
TPSA91.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 6-[2-[[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]methyl]-6-methylpyrido[3,4-d]pyrimidin-8-yl]-1-oxa-6-azaspiro[3.3]heptane with MolForge

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Related Compounds

1-[2-[[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]methyl]-6-methylpyrido[3,4-d]pyrimidin-8-yl]-3-methylpyrrolidin-3-ol
CID 147484392
1-[2-[[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]methyl]-6-methylpyrido[3,4-d]pyrimidin-8-yl]-N,N-dimethylazetidin-3-amine
CID 149369981
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
2-[[2-methoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]methyl]-5-methyl-N-[(3-methyloxetan-3-yl)methyl]pyrido[3,4-d]pyrimidin-8-amine
CID 159043460
3-methyl-1-[6-methyl-2-[4-(4-methyl-1,2,4-triazol-3-yl)-2-pentylanilino]pyrido[3,4-d]pyrimidin-8-yl]azetidine-3-carbonitrile
CID 123730484
2-N-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-8-N-[(3-methyloxolan-3-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine
CID 73386892
N-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-8-(3-ethyl-3-methoxyazetidin-1-yl)-6-methyl-1H-2,7-naphthyridin-2-amine
CID 146591720
2-[[2-ethoxy-4-(1-methylpyrazol-4-yl)phenyl]methyl]-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidine
CID 147576638
1-[7-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)anilino]-3-methyl-8H-2,7-naphthyridin-1-yl]-4-methylpiperidine-4-carbonitrile
CID 118343331
N-(2,2-dimethylpropyl)-2-[[2-methoxy-4-(3-methyltriazol-4-yl)phenyl]methyl]-6-methylpyrido[3,4-d]pyrimidin-8-amine
CID 159726779
2-[[4-(1,3-dimethylpyrazol-4-yl)-2-ethoxyphenyl]methyl]-N-(2-methoxy-2-methylpropyl)pyrido[3,4-d]pyrimidin-8-amine
CID 157409467
8-(3,3-diethylazetidin-1-yl)-2,6-dimethylpyrido[3,4-d]pyrimidine
CID 177186273

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]methyl]-6-methylpyrido[3,4-d]pyrimidin-8-yl]-1-oxa-6-azaspiro[3.3]heptane?
The IUPAC name of 6-[2-[[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]methyl]-6-methylpyrido[3,4-d]pyrimidin-8-yl]-1-oxa-6-azaspiro[3.3]heptane (CID 159293902) is 6-[2-[[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]methyl]-6-methylpyrido[3,4-d]pyrimidin-8-yl]-1-oxa-6-azaspiro[3.3]heptane.
What is the SMILES notation for 6-[2-[[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]methyl]-6-methylpyrido[3,4-d]pyrimidin-8-yl]-1-oxa-6-azaspiro[3.3]heptane?
The canonical SMILES for 6-[2-[[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]methyl]-6-methylpyrido[3,4-d]pyrimidin-8-yl]-1-oxa-6-azaspiro[3.3]heptane is CCOc1cc(-c2nncn2C)ccc1Cc1ncc2cc(C)nc(N3CC4(CCO4)C3)c2n1.
What is the InChIKey of 6-[2-[[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]methyl]-6-methylpyrido[3,4-d]pyrimidin-8-yl]-1-oxa-6-azaspiro[3.3]heptane?
The InChIKey is LALXXVQHYFJMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O2/c1-4-33-20-10-18(23-30-27-15-31(23)3)6-5-17(20)11-21-26-12-19-9-16(2)28-24(22(19)29-21)32-13-25(14-32)7-8-34-25/h5-6,9-10,12,15H,4,7-8,11,13-14H2,1-3H3.
What are the key properties of 6-[2-[[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]methyl]-6-methylpyrido[3,4-d]pyrimidin-8-yl]-1-oxa-6-azaspiro[3.3]heptane?
6-[2-[[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]methyl]-6-methylpyrido[3,4-d]pyrimidin-8-yl]-1-oxa-6-azaspiro[3.3]heptane has a molecular weight of 457.54 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]methyl]-6-methylpyrido[3,4-d]pyrimidin-8-yl]-1-oxa-6-azaspiro[3.3]heptane is sourced from PubChem (CID 159293902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).