(3R)-3-[4-fluoro-3-[2-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one

C22H20FN7O2S — CID 170326835

IUPAC(3R)-3-[4-fluoro-3-[2-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one
SMILESCN1CC[C@@](O)(c2ccc(F)c(-c3csc(-c4ccnc(Nc5ccn(C)n5)n4)n3)c2)C1=O
InChIInChI=1S/C22H20FN7O2S/c1-29-10-7-22(32,20(29)31)13-3-4-15(23)14(11-13)17-12-33-19(25-17)16-5-8-24-21(26-16)27-18-6-9-30(2)28-18/h3-6,8-9,11-12,32H,7,10H2,1-2H3,(H,24,26,27,28)/t22-/m1/s1
InChIKeyNQSHXARAOVPAQA-JOCHJYFZSA-N
MW465.51 g/mol
LogP2.93
Rot. Bonds5

About (3R)-3-[4-fluoro-3-[2-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one

(3R)-3-[4-fluoro-3-[2-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one (PubChem CID 170326835) has the molecular formula C22H20FN7O2S and a molecular weight of 465.51 g/mol. Its IUPAC name is (3R)-3-[4-fluoro-3-[2-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-[4-fluoro-3-[2-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one
PubChem CID170326835
Molecular FormulaC22H20FN7O2S
Molecular Weight465.51 g/mol
Exact Mass465.14
IUPAC Name(3R)-3-[4-fluoro-3-[2-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one
SMILESCN1CC[C@@](O)(c2ccc(F)c(-c3csc(-c4ccnc(Nc5ccn(C)n5)n4)n3)c2)C1=O
InChIInChI=1S/C22H20FN7O2S/c1-29-10-7-22(32,20(29)31)13-3-4-15(23)14(11-13)17-12-33-19(25-17)16-5-8-24-21(26-16)27-18-6-9-30(2)28-18/h3-6,8-9,11-12,32H,7,10H2,1-2H3,(H,24,26,27,28)/t22-/m1/s1
InChIKeyNQSHXARAOVPAQA-JOCHJYFZSA-N
XLogP2.93
TPSA109.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3R)-3-[4-fluoro-3-[2-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one with MolForge

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Related Compounds

3-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]-5-[2-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]benzonitrile
CID 170326378
(3R)-3-[3-[4-[5-fluoro-2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 170326896
3-hydroxy-1-methyl-3-[2-[2-[2-[1-(1-methylpyrazol-3-yl)ethylamino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-4-pyridinyl]pyrrolidin-2-one
CID 170573992
3-hydroxy-1-methyl-3-[1-methyl-5-[6-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]pyrazol-3-yl]pyrrolidin-2-one
CID 170326593
3-hydroxy-1-methyl-3-[5-[2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-3-pyridinyl]pyrrolidin-2-one
CID 170573802
(3R)-3-hydroxy-1-methyl-3-[5-[1-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]-3-pyridinyl]pyrrolidin-2-one
CID 170405441
(3R)-3-[5-[6-[6-deuterio-2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-3-yl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 170573550
(3R)-3-hydroxy-1-methyl-3-[3-[2-[2-(1H-pyrazol-5-ylmethylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]pyrrolidin-2-one
CID 170404901
(3R)-3-[3-[4-[2-[[2-(2,2-difluoroethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 170406047
3-hydroxy-1-methyl-3-[3-[4-[2-[(5-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one
CID 170574205
3-[3-[2-[2-[[1-(1,1-dioxothian-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 170573938
(3R)-3-[3-[4-[2-[(1-ethyl-3-methoxypyrazol-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 177281704

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-fluoro-3-[2-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one?
The IUPAC name of (3R)-3-[4-fluoro-3-[2-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one (CID 170326835) is (3R)-3-[4-fluoro-3-[2-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one.
What is the SMILES notation for (3R)-3-[4-fluoro-3-[2-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one?
The canonical SMILES for (3R)-3-[4-fluoro-3-[2-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one is CN1CC[C@@](O)(c2ccc(F)c(-c3csc(-c4ccnc(Nc5ccn(C)n5)n4)n3)c2)C1=O.
What is the InChIKey of (3R)-3-[4-fluoro-3-[2-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one?
The InChIKey is NQSHXARAOVPAQA-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H20FN7O2S/c1-29-10-7-22(32,20(29)31)13-3-4-15(23)14(11-13)17-12-33-19(25-17)16-5-8-24-21(26-16)27-18-6-9-30(2)28-18/h3-6,8-9,11-12,32H,7,10H2,1-2H3,(H,24,26,27,28)/t22-/m1/s1.
What are the key properties of (3R)-3-[4-fluoro-3-[2-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one?
(3R)-3-[4-fluoro-3-[2-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one has a molecular weight of 465.51 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-fluoro-3-[2-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one is sourced from PubChem (CID 170326835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).