3-hydroxy-3-[5-[6-[2-[[2-(methoxymethyl)triazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-3-yl]-1-methylpyrrolidin-2-one

C21H21N9O4 — CID 170326715

IUPAC3-hydroxy-3-[5-[6-[2-[[2-(methoxymethyl)triazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-3-yl]-1-methylpyrrolidin-2-one
SMILESCOCn1ncc(Nc2nccc(-c3cccc(-c4cc(C5(O)CCN(C)C5=O)no4)n3)n2)n1
InChIInChI=1S/C21H21N9O4/c1-29-9-7-21(32,19(29)31)17-10-16(34-28-17)15-5-3-4-13(24-15)14-6-8-22-20(25-14)26-18-11-23-30(27-18)12-33-2/h3-6,8,10-11,32H,7,9,12H2,1-2H3,(H,22,25,26,27)
InChIKeyNOPAMTYMOLRKPI-UHFFFAOYSA-N
MW463.46 g/mol
LogP1.18
Rot. Bonds7

About 3-hydroxy-3-[5-[6-[2-[[2-(methoxymethyl)triazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-3-yl]-1-methylpyrrolidin-2-one

3-hydroxy-3-[5-[6-[2-[[2-(methoxymethyl)triazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-3-yl]-1-methylpyrrolidin-2-one (PubChem CID 170326715) has the molecular formula C21H21N9O4 and a molecular weight of 463.46 g/mol. Its IUPAC name is 3-hydroxy-3-[5-[6-[2-[[2-(methoxymethyl)triazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-3-yl]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-hydroxy-3-[5-[6-[2-[[2-(methoxymethyl)triazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-3-yl]-1-methylpyrrolidin-2-one
PubChem CID170326715
Molecular FormulaC21H21N9O4
Molecular Weight463.46 g/mol
Exact Mass463.17
IUPAC Name3-hydroxy-3-[5-[6-[2-[[2-(methoxymethyl)triazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-3-yl]-1-methylpyrrolidin-2-one
SMILESCOCn1ncc(Nc2nccc(-c3cccc(-c4cc(C5(O)CCN(C)C5=O)no4)n3)n2)n1
InChIInChI=1S/C21H21N9O4/c1-29-9-7-21(32,19(29)31)17-10-16(34-28-17)15-5-3-4-13(24-15)14-6-8-22-20(25-14)26-18-11-23-30(27-18)12-33-2/h3-6,8,10-11,32H,7,9,12H2,1-2H3,(H,22,25,26,27)
InChIKeyNOPAMTYMOLRKPI-UHFFFAOYSA-N
XLogP1.18
TPSA157.21 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.46
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-[5-[6-[2-[[2-(methoxymethyl)triazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-3-yl]-1-methylpyrrolidin-2-one?
The IUPAC name of 3-hydroxy-3-[5-[6-[2-[[2-(methoxymethyl)triazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-3-yl]-1-methylpyrrolidin-2-one (CID 170326715) is 3-hydroxy-3-[5-[6-[2-[[2-(methoxymethyl)triazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-3-yl]-1-methylpyrrolidin-2-one.
What is the SMILES notation for 3-hydroxy-3-[5-[6-[2-[[2-(methoxymethyl)triazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-3-yl]-1-methylpyrrolidin-2-one?
The canonical SMILES for 3-hydroxy-3-[5-[6-[2-[[2-(methoxymethyl)triazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-3-yl]-1-methylpyrrolidin-2-one is COCn1ncc(Nc2nccc(-c3cccc(-c4cc(C5(O)CCN(C)C5=O)no4)n3)n2)n1.
What is the InChIKey of 3-hydroxy-3-[5-[6-[2-[[2-(methoxymethyl)triazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-3-yl]-1-methylpyrrolidin-2-one?
The InChIKey is NOPAMTYMOLRKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N9O4/c1-29-9-7-21(32,19(29)31)17-10-16(34-28-17)15-5-3-4-13(24-15)14-6-8-22-20(25-14)26-18-11-23-30(27-18)12-33-2/h3-6,8,10-11,32H,7,9,12H2,1-2H3,(H,22,25,26,27).
What are the key properties of 3-hydroxy-3-[5-[6-[2-[[2-(methoxymethyl)triazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-3-yl]-1-methylpyrrolidin-2-one?
3-hydroxy-3-[5-[6-[2-[[2-(methoxymethyl)triazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-3-yl]-1-methylpyrrolidin-2-one has a molecular weight of 463.46 g/mol, XLogP of 1.18, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-[5-[6-[2-[[2-(methoxymethyl)triazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-3-yl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 170326715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).