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

C22H23N9O3 — CID 170326584

IUPAC3-[3-[6-[2-[[1-(2-aminoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one
SMILESCN1CCC(O)(c2cc(-c3cccc(-c4ccnc(Nc5cnn(CCN)c5)n4)n3)no2)C1=O
InChIInChI=1S/C22H23N9O3/c1-30-9-6-22(33,20(30)32)19-11-18(29-34-19)16-4-2-3-15(27-16)17-5-8-24-21(28-17)26-14-12-25-31(13-14)10-7-23/h2-5,8,11-13,33H,6-7,9-10,23H2,1H3,(H,24,26,28)
InChIKeyYBUJITVBKNUTLH-UHFFFAOYSA-N
MW461.49 g/mol
LogP1.14
Rot. Bonds7

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

3-[3-[6-[2-[[1-(2-aminoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one (PubChem CID 170326584) has the molecular formula C22H23N9O3 and a molecular weight of 461.49 g/mol. Its IUPAC name is 3-[3-[6-[2-[[1-(2-aminoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[3-[6-[2-[[1-(2-aminoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one
PubChem CID170326584
Molecular FormulaC22H23N9O3
Molecular Weight461.49 g/mol
Exact Mass461.19
IUPAC Name3-[3-[6-[2-[[1-(2-aminoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one
SMILESCN1CCC(O)(c2cc(-c3cccc(-c4ccnc(Nc5cnn(CCN)c5)n4)n3)no2)C1=O
InChIInChI=1S/C22H23N9O3/c1-30-9-6-22(33,20(30)32)19-11-18(29-34-19)16-4-2-3-15(27-16)17-5-8-24-21(28-17)26-14-12-25-31(13-14)10-7-23/h2-5,8,11-13,33H,6-7,9-10,23H2,1H3,(H,24,26,28)
InChIKeyYBUJITVBKNUTLH-UHFFFAOYSA-N
XLogP1.14
TPSA161.11 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.49
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 3-[3-[6-[2-[[1-(2-aminoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one with MolForge

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Related Compounds

3-[3-[6-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 170326594
(3R)-3-[3-[6-[2-[[1-(azetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 170326891
(3R)-3-hydroxy-1-methyl-3-[3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1,2-oxazol-5-yl]pyrrolidin-2-one
CID 170326465
(3R)-3-[3-[6-[2-[(1-ethyl-5-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 170380295
(3R)-3-hydroxy-3-[3-[4-methoxy-6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one
CID 170326992
3-[3-[6-[2-[(5-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 170377444
(3R)-3-hydroxy-1-methyl-3-[3-[6-[2-[(1-methyl-1,2,4-triazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one
CID 170380706
(3R)-3-[3-[6-[2-[(5-chloro-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 170380619
(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
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
3-[3-[6-[2-(7,8-dihydro-5H-pyrano[4,3-b]pyridin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 177263081
4-[[4-[6-[5-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]amino]pyridine-3-carbonitrile
CID 170380608

Frequently Asked Questions

What is the IUPAC name of 3-[3-[6-[2-[[1-(2-aminoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one?
The IUPAC name of 3-[3-[6-[2-[[1-(2-aminoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one (CID 170326584) is 3-[3-[6-[2-[[1-(2-aminoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one.
What is the SMILES notation for 3-[3-[6-[2-[[1-(2-aminoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one?
The canonical SMILES for 3-[3-[6-[2-[[1-(2-aminoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one is CN1CCC(O)(c2cc(-c3cccc(-c4ccnc(Nc5cnn(CCN)c5)n4)n3)no2)C1=O.
What is the InChIKey of 3-[3-[6-[2-[[1-(2-aminoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one?
The InChIKey is YBUJITVBKNUTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N9O3/c1-30-9-6-22(33,20(30)32)19-11-18(29-34-19)16-4-2-3-15(27-16)17-5-8-24-21(28-17)26-14-12-25-31(13-14)10-7-23/h2-5,8,11-13,33H,6-7,9-10,23H2,1H3,(H,24,26,28).
What are the key properties of 3-[3-[6-[2-[[1-(2-aminoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one?
3-[3-[6-[2-[[1-(2-aminoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one has a molecular weight of 461.49 g/mol, XLogP of 1.14, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[6-[2-[[1-(2-aminoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one is sourced from PubChem (CID 170326584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).