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

C22H22N8O3 — CID 170326874

IUPAC3-hydroxy-1-methyl-3-[3-[6-[2-[[(1R)-1-(1H-pyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one
SMILESC[C@@H](Nc1nccc(-c2cccc(-c3cc(C4(O)CCN(C)C4=O)on3)n2)n1)c1cn[nH]c1
InChIInChI=1S/C22H22N8O3/c1-13(14-11-24-25-12-14)26-21-23-8-6-17(28-21)15-4-3-5-16(27-15)18-10-19(33-29-18)22(32)7-9-30(2)20(22)31/h3-6,8,10-13,32H,7,9H2,1-2H3,(H,24,25)(H,23,26,28)/t13-,22?/m1/s1
InChIKeyRRJYWUGXNCTYJJ-BXWDTWGJSA-N
MW446.47 g/mol
LogP2.14
Rot. Bonds6

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

3-hydroxy-1-methyl-3-[3-[6-[2-[[(1R)-1-(1H-pyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one (PubChem CID 170326874) has the molecular formula C22H22N8O3 and a molecular weight of 446.47 g/mol. Its IUPAC name is 3-hydroxy-1-methyl-3-[3-[6-[2-[[(1R)-1-(1H-pyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-hydroxy-1-methyl-3-[3-[6-[2-[[(1R)-1-(1H-pyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one
PubChem CID170326874
Molecular FormulaC22H22N8O3
Molecular Weight446.47 g/mol
Exact Mass446.18
IUPAC Name3-hydroxy-1-methyl-3-[3-[6-[2-[[(1R)-1-(1H-pyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one
SMILESC[C@@H](Nc1nccc(-c2cccc(-c3cc(C4(O)CCN(C)C4=O)on3)n2)n1)c1cn[nH]c1
InChIInChI=1S/C22H22N8O3/c1-13(14-11-24-25-12-14)26-21-23-8-6-17(28-21)15-4-3-5-16(27-15)18-10-19(33-29-18)22(32)7-9-30(2)20(22)31/h3-6,8,10-13,32H,7,9H2,1-2H3,(H,24,25)(H,23,26,28)/t13-,22?/m1/s1
InChIKeyRRJYWUGXNCTYJJ-BXWDTWGJSA-N
XLogP2.14
TPSA145.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-hydroxy-1-methyl-3-[3-[6-[2-[[(1R)-1-(1H-pyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one with MolForge

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Related Compounds

3-hydroxy-1-methyl-3-[3-[6-[2-[[(1S)-1-(1H-pyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one
CID 170326976
3-hydroxy-1-methyl-3-[3-[6-[2-[[(1S)-1-pyridin-4-ylethyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one
CID 170326952
(3R)-3-hydroxy-1-methyl-3-[3-[6-[2-[1-(1-methylpyrazol-4-yl)ethylamino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one
CID 170326194
3-hydroxy-1-methyl-3-[3-[6-[2-[1-(1-methylpyrazol-4-yl)ethylamino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one
CID 170326367
(3R)-3-hydroxy-1-methyl-3-[3-[6-[2-[[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one
CID 170326743
3-hydroxy-1-methyl-3-[3-[6-[2-[1-(1-methylpyrazol-3-yl)ethylamino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one
CID 177263070
3-hydroxy-3-[3-[6-[2-(1-imidazo[1,2-a]pyridin-3-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one
CID 170376967
(3R)-3-[3-[6-[2-[[(2R)-1-(azetidin-1-yl)-1-oxopropan-2-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 170326172
3-hydroxy-1-methyl-3-[3-[6-[2-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one
CID 170326404
(3R)-3-hydroxy-1-methyl-3-[3-[6-[2-[(5-methyl-1,2,4-triazin-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one
CID 170385783
(3R)-3-[3-[6-[2-[[1-(3-fluoro-3-methylazetidin-1-yl)-1-oxopropan-2-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 170326998
3-hydroxy-1-methyl-3-[3-[6-[2-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one
CID 170326335

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-methyl-3-[3-[6-[2-[[(1R)-1-(1H-pyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one?
The IUPAC name of 3-hydroxy-1-methyl-3-[3-[6-[2-[[(1R)-1-(1H-pyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one (CID 170326874) is 3-hydroxy-1-methyl-3-[3-[6-[2-[[(1R)-1-(1H-pyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one.
What is the SMILES notation for 3-hydroxy-1-methyl-3-[3-[6-[2-[[(1R)-1-(1H-pyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one?
The canonical SMILES for 3-hydroxy-1-methyl-3-[3-[6-[2-[[(1R)-1-(1H-pyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one is C[C@@H](Nc1nccc(-c2cccc(-c3cc(C4(O)CCN(C)C4=O)on3)n2)n1)c1cn[nH]c1.
What is the InChIKey of 3-hydroxy-1-methyl-3-[3-[6-[2-[[(1R)-1-(1H-pyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one?
The InChIKey is RRJYWUGXNCTYJJ-BXWDTWGJSA-N. The full InChI is InChI=1S/C22H22N8O3/c1-13(14-11-24-25-12-14)26-21-23-8-6-17(28-21)15-4-3-5-16(27-15)18-10-19(33-29-18)22(32)7-9-30(2)20(22)31/h3-6,8,10-13,32H,7,9H2,1-2H3,(H,24,25)(H,23,26,28)/t13-,22?/m1/s1.
What are the key properties of 3-hydroxy-1-methyl-3-[3-[6-[2-[[(1R)-1-(1H-pyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one?
3-hydroxy-1-methyl-3-[3-[6-[2-[[(1R)-1-(1H-pyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one has a molecular weight of 446.47 g/mol, XLogP of 2.14, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-methyl-3-[3-[6-[2-[[(1R)-1-(1H-pyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one is sourced from PubChem (CID 170326874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).