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

C25H29N7O2 — CID 147484392

IUPAC1-[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
SMILESCCOc1cc(-c2nncn2C)ccc1Cc1ncc2cc(C)nc(N3CCC(C)(O)C3)c2n1
InChIInChI=1S/C25H29N7O2/c1-5-34-20-11-18(23-30-27-15-31(23)4)7-6-17(20)12-21-26-13-19-10-16(2)28-24(22(19)29-21)32-9-8-25(3,33)14-32/h6-7,10-11,13,15,33H,5,8-9,12,14H2,1-4H3
InChIKeyFEHDURRBNWKPAH-UHFFFAOYSA-N
MW459.55 g/mol
LogP3.08
Rot. Bonds6

About 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

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 (PubChem CID 147484392) has the molecular formula C25H29N7O2 and a molecular weight of 459.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID147484392
Molecular FormulaC25H29N7O2
Molecular Weight459.55 g/mol
Exact Mass459.24
IUPAC Name1-[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
SMILESCCOc1cc(-c2nncn2C)ccc1Cc1ncc2cc(C)nc(N3CCC(C)(O)C3)c2n1
InChIInChI=1S/C25H29N7O2/c1-5-34-20-11-18(23-30-27-15-31(23)4)7-6-17(20)12-21-26-13-19-10-16(2)28-24(22(19)29-21)32-9-8-25(3,33)14-32/h6-7,10-11,13,15,33H,5,8-9,12,14H2,1-4H3
InChIKeyFEHDURRBNWKPAH-UHFFFAOYSA-N
XLogP3.08
TPSA102.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1cc(-c2nncn2C)ccc1Cc1ncc2cc(C)nc(N3CCC(C)(O)C3)c2n1.
What is the InChIKey of 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?
The InChIKey is FEHDURRBNWKPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O2/c1-5-34-20-11-18(23-30-27-15-31(23)4)7-6-17(20)12-21-26-13-19-10-16(2)28-24(22(19)29-21)32-9-8-25(3,33)14-32/h6-7,10-11,13,15,33H,5,8-9,12,14H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 459.55 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 147484392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).