4-[[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]butanoic acid

C20H23N5O4 — CID 66959371

IUPAC4-[[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]butanoic acid
SMILESCn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(NCCCC(=O)O)c2c1=O
InChIInChI=1S/C20H23N5O4/c1-20(2,29)15-7-6-12(10-22-15)13-9-14-17(19(28)25(3)11-23-14)18(24-13)21-8-4-5-16(26)27/h6-7,9-11,29H,4-5,8H2,1-3H3,(H,21,24)(H,26,27)
InChIKeyUFODPGLORMRUOD-UHFFFAOYSA-N
MW397.44 g/mol
LogP1.89
Rot. Bonds7

About 4-[[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]butanoic acid

4-[[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]butanoic acid (PubChem CID 66959371) has the molecular formula C20H23N5O4 and a molecular weight of 397.44 g/mol. Its IUPAC name is 4-[[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]butanoic acid
PubChem CID66959371
Molecular FormulaC20H23N5O4
Molecular Weight397.44 g/mol
Exact Mass397.18
IUPAC Name4-[[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]butanoic acid
SMILESCn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(NCCCC(=O)O)c2c1=O
InChIInChI=1S/C20H23N5O4/c1-20(2,29)15-7-6-12(10-22-15)13-9-14-17(19(28)25(3)11-23-14)18(24-13)21-8-4-5-16(26)27/h6-7,9-11,29H,4-5,8H2,1-3H3,(H,21,24)(H,26,27)
InChIKeyUFODPGLORMRUOD-UHFFFAOYSA-N
XLogP1.89
TPSA130.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]butanoic acid?
The IUPAC name of 4-[[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]butanoic acid (CID 66959371) is 4-[[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]butanoic acid.
What is the SMILES notation for 4-[[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]butanoic acid?
The canonical SMILES for 4-[[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]butanoic acid is Cn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(NCCCC(=O)O)c2c1=O.
What is the InChIKey of 4-[[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]butanoic acid?
The InChIKey is UFODPGLORMRUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4/c1-20(2,29)15-7-6-12(10-22-15)13-9-14-17(19(28)25(3)11-23-14)18(24-13)21-8-4-5-16(26)27/h6-7,9-11,29H,4-5,8H2,1-3H3,(H,21,24)(H,26,27).
What are the key properties of 4-[[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]butanoic acid?
4-[[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]butanoic acid has a molecular weight of 397.44 g/mol, XLogP of 1.89, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]butanoic acid is sourced from PubChem (CID 66959371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).