5-(4-hydroxybutylamino)-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one

C20H25N5O3 — CID 66959538

IUPAC5-(4-hydroxybutylamino)-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one
SMILESCn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(NCCCCO)c2c1=O
InChIInChI=1S/C20H25N5O3/c1-20(2,28)16-7-6-13(11-22-16)14-10-15-17(19(27)25(3)12-23-15)18(24-14)21-8-4-5-9-26/h6-7,10-12,26,28H,4-5,8-9H2,1-3H3,(H,21,24)
InChIKeyWNCJHHBSJMPYME-UHFFFAOYSA-N
MW383.45 g/mol
LogP1.80
Rot. Bonds7

About 5-(4-hydroxybutylamino)-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one

5-(4-hydroxybutylamino)-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one (PubChem CID 66959538) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is 5-(4-hydroxybutylamino)-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-hydroxybutylamino)-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one
PubChem CID66959538
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Name5-(4-hydroxybutylamino)-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one
SMILESCn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(NCCCCO)c2c1=O
InChIInChI=1S/C20H25N5O3/c1-20(2,28)16-7-6-13(11-22-16)14-10-15-17(19(27)25(3)12-23-15)18(24-14)21-8-4-5-9-26/h6-7,10-12,26,28H,4-5,8-9H2,1-3H3,(H,21,24)
InChIKeyWNCJHHBSJMPYME-UHFFFAOYSA-N
XLogP1.80
TPSA113.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-(4-hydroxybutylamino)-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxybutylamino)-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 5-(4-hydroxybutylamino)-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one (CID 66959538) is 5-(4-hydroxybutylamino)-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(4-hydroxybutylamino)-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(4-hydroxybutylamino)-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one is Cn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(NCCCCO)c2c1=O.
What is the InChIKey of 5-(4-hydroxybutylamino)-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one?
The InChIKey is WNCJHHBSJMPYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-20(2,28)16-7-6-13(11-22-16)14-10-15-17(19(27)25(3)12-23-15)18(24-14)21-8-4-5-9-26/h6-7,10-12,26,28H,4-5,8-9H2,1-3H3,(H,21,24).
What are the key properties of 5-(4-hydroxybutylamino)-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one?
5-(4-hydroxybutylamino)-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one has a molecular weight of 383.45 g/mol, XLogP of 1.80, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxybutylamino)-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 66959538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).