N-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methyl-8-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-amine

C23H26N8O — CID 118348985

IUPACN-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methyl-8-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-amine
SMILESCCOc1cc(-c2nncn2C)ccc1Nc1ncc2cc(C)nc(N3CCCC3)c2n1
InChIInChI=1S/C23H26N8O/c1-4-32-19-12-16(21-29-25-14-30(21)3)7-8-18(19)27-23-24-13-17-11-15(2)26-22(20(17)28-23)31-9-5-6-10-31/h7-8,11-14H,4-6,9-10H2,1-3H3,(H,24,27,28)
InChIKeyVHRZLROQUWIXSC-UHFFFAOYSA-N
MW430.52 g/mol
LogP3.87
Rot. Bonds6

About N-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methyl-8-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-amine

N-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methyl-8-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-amine (PubChem CID 118348985) has the molecular formula C23H26N8O and a molecular weight of 430.52 g/mol. Its IUPAC name is N-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methyl-8-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methyl-8-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-amine
PubChem CID118348985
Molecular FormulaC23H26N8O
Molecular Weight430.52 g/mol
Exact Mass430.22
IUPAC NameN-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methyl-8-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-amine
SMILESCCOc1cc(-c2nncn2C)ccc1Nc1ncc2cc(C)nc(N3CCCC3)c2n1
InChIInChI=1S/C23H26N8O/c1-4-32-19-12-16(21-29-25-14-30(21)3)7-8-18(19)27-23-24-13-17-11-15(2)26-22(20(17)28-23)31-9-5-6-10-31/h7-8,11-14H,4-6,9-10H2,1-3H3,(H,24,27,28)
InChIKeyVHRZLROQUWIXSC-UHFFFAOYSA-N
XLogP3.87
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methyl-8-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-amine?
The IUPAC name of N-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methyl-8-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-amine (CID 118348985) is N-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methyl-8-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-amine.
What is the SMILES notation for N-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methyl-8-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-amine?
The canonical SMILES for N-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methyl-8-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-amine is CCOc1cc(-c2nncn2C)ccc1Nc1ncc2cc(C)nc(N3CCCC3)c2n1.
What is the InChIKey of N-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methyl-8-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-amine?
The InChIKey is VHRZLROQUWIXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8O/c1-4-32-19-12-16(21-29-25-14-30(21)3)7-8-18(19)27-23-24-13-17-11-15(2)26-22(20(17)28-23)31-9-5-6-10-31/h7-8,11-14H,4-6,9-10H2,1-3H3,(H,24,27,28).
What are the key properties of N-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methyl-8-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-amine?
N-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methyl-8-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-amine has a molecular weight of 430.52 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methyl-8-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-amine is sourced from PubChem (CID 118348985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).