4-[3-(8-aminopyrido[3,4-d]pyrimidin-2-yl)-4-methylphenyl]-N-ethyl-2-hydroxy-N-methylbut-3-ynamide

C21H21N5O2 — CID 155364487

IUPAC4-[3-(8-aminopyrido[3,4-d]pyrimidin-2-yl)-4-methylphenyl]-N-ethyl-2-hydroxy-N-methylbut-3-ynamide
SMILESCCN(C)C(=O)C(O)C#Cc1ccc(C)c(-c2ncc3ccnc(N)c3n2)c1
InChIInChI=1S/C21H21N5O2/c1-4-26(3)21(28)17(27)8-7-14-6-5-13(2)16(11-14)20-24-12-15-9-10-23-19(22)18(15)25-20/h5-6,9-12,17,27H,4H2,1-3H3,(H2,22,23)
InChIKeyICBZKLOODQEBIU-UHFFFAOYSA-N
MW375.43 g/mol
LogP1.77
Rot. Bonds3

About 4-[3-(8-aminopyrido[3,4-d]pyrimidin-2-yl)-4-methylphenyl]-N-ethyl-2-hydroxy-N-methylbut-3-ynamide

4-[3-(8-aminopyrido[3,4-d]pyrimidin-2-yl)-4-methylphenyl]-N-ethyl-2-hydroxy-N-methylbut-3-ynamide (PubChem CID 155364487) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is 4-[3-(8-aminopyrido[3,4-d]pyrimidin-2-yl)-4-methylphenyl]-N-ethyl-2-hydroxy-N-methylbut-3-ynamide.

Molecular Properties

Compound Name4-[3-(8-aminopyrido[3,4-d]pyrimidin-2-yl)-4-methylphenyl]-N-ethyl-2-hydroxy-N-methylbut-3-ynamide
PubChem CID155364487
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Name4-[3-(8-aminopyrido[3,4-d]pyrimidin-2-yl)-4-methylphenyl]-N-ethyl-2-hydroxy-N-methylbut-3-ynamide
SMILESCCN(C)C(=O)C(O)C#Cc1ccc(C)c(-c2ncc3ccnc(N)c3n2)c1
InChIInChI=1S/C21H21N5O2/c1-4-26(3)21(28)17(27)8-7-14-6-5-13(2)16(11-14)20-24-12-15-9-10-23-19(22)18(15)25-20/h5-6,9-12,17,27H,4H2,1-3H3,(H2,22,23)
InChIKeyICBZKLOODQEBIU-UHFFFAOYSA-N
XLogP1.77
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(8-aminopyrido[3,4-d]pyrimidin-2-yl)-4-methylphenyl]-N-ethyl-2-hydroxy-N-methylbut-3-ynamide?
The IUPAC name of 4-[3-(8-aminopyrido[3,4-d]pyrimidin-2-yl)-4-methylphenyl]-N-ethyl-2-hydroxy-N-methylbut-3-ynamide (CID 155364487) is 4-[3-(8-aminopyrido[3,4-d]pyrimidin-2-yl)-4-methylphenyl]-N-ethyl-2-hydroxy-N-methylbut-3-ynamide.
What is the SMILES notation for 4-[3-(8-aminopyrido[3,4-d]pyrimidin-2-yl)-4-methylphenyl]-N-ethyl-2-hydroxy-N-methylbut-3-ynamide?
The canonical SMILES for 4-[3-(8-aminopyrido[3,4-d]pyrimidin-2-yl)-4-methylphenyl]-N-ethyl-2-hydroxy-N-methylbut-3-ynamide is CCN(C)C(=O)C(O)C#Cc1ccc(C)c(-c2ncc3ccnc(N)c3n2)c1.
What is the InChIKey of 4-[3-(8-aminopyrido[3,4-d]pyrimidin-2-yl)-4-methylphenyl]-N-ethyl-2-hydroxy-N-methylbut-3-ynamide?
The InChIKey is ICBZKLOODQEBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2/c1-4-26(3)21(28)17(27)8-7-14-6-5-13(2)16(11-14)20-24-12-15-9-10-23-19(22)18(15)25-20/h5-6,9-12,17,27H,4H2,1-3H3,(H2,22,23).
What are the key properties of 4-[3-(8-aminopyrido[3,4-d]pyrimidin-2-yl)-4-methylphenyl]-N-ethyl-2-hydroxy-N-methylbut-3-ynamide?
4-[3-(8-aminopyrido[3,4-d]pyrimidin-2-yl)-4-methylphenyl]-N-ethyl-2-hydroxy-N-methylbut-3-ynamide has a molecular weight of 375.43 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(8-aminopyrido[3,4-d]pyrimidin-2-yl)-4-methylphenyl]-N-ethyl-2-hydroxy-N-methylbut-3-ynamide is sourced from PubChem (CID 155364487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).