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

C22H20N6O4 — CID 50925178

IUPAC2-[[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]pyridine-4-carboxylic acid
SMILESCn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(Nc3cc(C(=O)O)ccn3)c2c1=O
InChIInChI=1S/C22H20N6O4/c1-22(2,32)16-5-4-13(10-24-16)14-9-15-18(20(29)28(3)11-25-15)19(26-14)27-17-8-12(21(30)31)6-7-23-17/h4-11,32H,1-3H3,(H,30,31)(H,23,26,27)
InChIKeyGRUTYPMLKCVERK-UHFFFAOYSA-N
MW432.44 g/mol
LogP2.45
Rot. Bonds5

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

2-[[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]pyridine-4-carboxylic acid (PubChem CID 50925178) has the molecular formula C22H20N6O4 and a molecular weight of 432.44 g/mol. Its IUPAC name is 2-[[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]pyridine-4-carboxylic acid
PubChem CID50925178
Molecular FormulaC22H20N6O4
Molecular Weight432.44 g/mol
Exact Mass432.15
IUPAC Name2-[[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]pyridine-4-carboxylic acid
SMILESCn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(Nc3cc(C(=O)O)ccn3)c2c1=O
InChIInChI=1S/C22H20N6O4/c1-22(2,32)16-5-4-13(10-24-16)14-9-15-18(20(29)28(3)11-25-15)19(26-14)27-17-8-12(21(30)31)6-7-23-17/h4-11,32H,1-3H3,(H,30,31)(H,23,26,27)
InChIKeyGRUTYPMLKCVERK-UHFFFAOYSA-N
XLogP2.45
TPSA143.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]pyridine-4-carboxylic acid?
The IUPAC name of 2-[[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]pyridine-4-carboxylic acid (CID 50925178) is 2-[[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]pyridine-4-carboxylic acid is Cn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(Nc3cc(C(=O)O)ccn3)c2c1=O.
What is the InChIKey of 2-[[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]pyridine-4-carboxylic acid?
The InChIKey is GRUTYPMLKCVERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O4/c1-22(2,32)16-5-4-13(10-24-16)14-9-15-18(20(29)28(3)11-25-15)19(26-14)27-17-8-12(21(30)31)6-7-23-17/h4-11,32H,1-3H3,(H,30,31)(H,23,26,27).
What are the key properties of 2-[[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]pyridine-4-carboxylic acid?
2-[[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]pyridine-4-carboxylic acid has a molecular weight of 432.44 g/mol, XLogP of 2.45, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]pyridine-4-carboxylic acid is sourced from PubChem (CID 50925178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).