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

C26H27N7O4S2 — CID 170573938

IUPAC3-[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
SMILESCN1CCC(O)(c2cccc(-c3csc(-c4ccnc(Nc5cnn(C6CCS(=O)(=O)CC6)c5)n4)n3)c2)C1=O
InChIInChI=1S/C26H27N7O4S2/c1-32-10-8-26(35,24(32)34)18-4-2-3-17(13-18)22-16-38-23(30-22)21-5-9-27-25(31-21)29-19-14-28-33(15-19)20-6-11-39(36,37)12-7-20/h2-5,9,13-16,20,35H,6-8,10-12H2,1H3,(H,27,29,31)
InChIKeyGKZJDYMGHFSKCG-UHFFFAOYSA-N
MW565.68 g/mol
LogP3.01
Rot. Bonds6

About 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

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 (PubChem CID 170573938) has the molecular formula C26H27N7O4S2 and a molecular weight of 565.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID170573938
Molecular FormulaC26H27N7O4S2
Molecular Weight565.68 g/mol
Exact Mass565.16
IUPAC Name3-[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
SMILESCN1CCC(O)(c2cccc(-c3csc(-c4ccnc(Nc5cnn(C6CCS(=O)(=O)CC6)c5)n4)n3)c2)C1=O
InChIInChI=1S/C26H27N7O4S2/c1-32-10-8-26(35,24(32)34)18-4-2-3-17(13-18)22-16-38-23(30-22)21-5-9-27-25(31-21)29-19-14-28-33(15-19)20-6-11-39(36,37)12-7-20/h2-5,9,13-16,20,35H,6-8,10-12H2,1H3,(H,27,29,31)
InChIKeyGKZJDYMGHFSKCG-UHFFFAOYSA-N
XLogP3.01
TPSA143.20 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.68
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

(3R)-3-[3-[4-[2-[[1-(cyclopropylmethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 170573886
(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
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
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
(3R)-3-hydroxy-3-[3-[4-[2-[[(1S,3R)-3-hydroxycyclopentyl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-1-methylpyrrolidin-2-one
CID 177281706
(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
(3R)-3-hydroxy-1-methyl-3-[3-[4-[2-[(2-methyl-3-pyridinyl)methylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one
CID 170573842
(3R)-3-hydroxy-1-methyl-3-[3-[4-[2-[[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one
CID 170573991
(3R)-3-hydroxy-1-methyl-3-[3-[4-[2-[(2-methyl-1,3-oxazol-5-yl)methylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one
CID 170405260
(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
4-[[4-[2-[3-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)phenyl]-1,3-thiazol-4-yl]pyrimidin-2-yl]amino]cyclohexane-1-carbonitrile
CID 170574096

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCC(O)(c2cccc(-c3csc(-c4ccnc(Nc5cnn(C6CCS(=O)(=O)CC6)c5)n4)n3)c2)C1=O.
What is the InChIKey of 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?
The InChIKey is GKZJDYMGHFSKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O4S2/c1-32-10-8-26(35,24(32)34)18-4-2-3-17(13-18)22-16-38-23(30-22)21-5-9-27-25(31-21)29-19-14-28-33(15-19)20-6-11-39(36,37)12-7-20/h2-5,9,13-16,20,35H,6-8,10-12H2,1H3,(H,27,29,31).
What are the key properties of 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?
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 has a molecular weight of 565.68 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170573938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).