(3R)-3-hydroxy-1-methyl-3-[3-[6-[2-[[(3S)-oxan-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one

C22H24N6O4 — CID 177263137

IUPAC(3R)-3-hydroxy-1-methyl-3-[3-[6-[2-[[(3S)-oxan-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one
SMILESCN1CC[C@@](O)(c2cc(-c3cccc(-c4ccnc(N[C@H]5CCCOC5)n4)n3)no2)C1=O
InChIInChI=1S/C22H24N6O4/c1-28-10-8-22(30,20(28)29)19-12-18(27-32-19)16-6-2-5-15(25-16)17-7-9-23-21(26-17)24-14-4-3-11-31-13-14/h2,5-7,9,12,14,30H,3-4,8,10-11,13H2,1H3,(H,23,24,26)/t14-,22+/m0/s1
InChIKeyMNXQFZYPJDSISN-RCDICMHDSA-N
MW436.47 g/mol
LogP1.83
Rot. Bonds5

About (3R)-3-hydroxy-1-methyl-3-[3-[6-[2-[[(3S)-oxan-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one

(3R)-3-hydroxy-1-methyl-3-[3-[6-[2-[[(3S)-oxan-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one (PubChem CID 177263137) has the molecular formula C22H24N6O4 and a molecular weight of 436.47 g/mol. Its IUPAC name is (3R)-3-hydroxy-1-methyl-3-[3-[6-[2-[[(3S)-oxan-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-hydroxy-1-methyl-3-[3-[6-[2-[[(3S)-oxan-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one
PubChem CID177263137
Molecular FormulaC22H24N6O4
Molecular Weight436.47 g/mol
Exact Mass436.19
IUPAC Name(3R)-3-hydroxy-1-methyl-3-[3-[6-[2-[[(3S)-oxan-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one
SMILESCN1CC[C@@](O)(c2cc(-c3cccc(-c4ccnc(N[C@H]5CCCOC5)n4)n3)no2)C1=O
InChIInChI=1S/C22H24N6O4/c1-28-10-8-22(30,20(28)29)19-12-18(27-32-19)16-6-2-5-15(25-16)17-7-9-23-21(26-17)24-14-4-3-11-31-13-14/h2,5-7,9,12,14,30H,3-4,8,10-11,13H2,1H3,(H,23,24,26)/t14-,22+/m0/s1
InChIKeyMNXQFZYPJDSISN-RCDICMHDSA-N
XLogP1.83
TPSA126.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-1-methyl-3-[3-[6-[2-[[(3S)-oxan-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one?
The IUPAC name of (3R)-3-hydroxy-1-methyl-3-[3-[6-[2-[[(3S)-oxan-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one (CID 177263137) is (3R)-3-hydroxy-1-methyl-3-[3-[6-[2-[[(3S)-oxan-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one.
What is the SMILES notation for (3R)-3-hydroxy-1-methyl-3-[3-[6-[2-[[(3S)-oxan-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one?
The canonical SMILES for (3R)-3-hydroxy-1-methyl-3-[3-[6-[2-[[(3S)-oxan-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one is CN1CC[C@@](O)(c2cc(-c3cccc(-c4ccnc(N[C@H]5CCCOC5)n4)n3)no2)C1=O.
What is the InChIKey of (3R)-3-hydroxy-1-methyl-3-[3-[6-[2-[[(3S)-oxan-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one?
The InChIKey is MNXQFZYPJDSISN-RCDICMHDSA-N. The full InChI is InChI=1S/C22H24N6O4/c1-28-10-8-22(30,20(28)29)19-12-18(27-32-19)16-6-2-5-15(25-16)17-7-9-23-21(26-17)24-14-4-3-11-31-13-14/h2,5-7,9,12,14,30H,3-4,8,10-11,13H2,1H3,(H,23,24,26)/t14-,22+/m0/s1.
What are the key properties of (3R)-3-hydroxy-1-methyl-3-[3-[6-[2-[[(3S)-oxan-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one?
(3R)-3-hydroxy-1-methyl-3-[3-[6-[2-[[(3S)-oxan-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one has a molecular weight of 436.47 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-1-methyl-3-[3-[6-[2-[[(3S)-oxan-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one is sourced from PubChem (CID 177263137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).