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

C23H20N8O2S — CID 170326378

IUPAC3-[(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
SMILESCN1CC[C@](O)(c2cc(C#N)cc(-c3csc(-c4ccnc(Nc5ccn(C)n5)n4)n3)c2)C1=O
InChIInChI=1S/C23H20N8O2S/c1-30-8-5-23(33,21(30)32)16-10-14(12-24)9-15(11-16)18-13-34-20(26-18)17-3-6-25-22(27-17)28-19-4-7-31(2)29-19/h3-4,6-7,9-11,13,33H,5,8H2,1-2H3,(H,25,27,28,29)/t23-/m0/s1
InChIKeyXKNZZNSMJLQAHW-QHCPKHFHSA-N
MW472.53 g/mol
LogP2.67
Rot. Bonds5

About 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

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 (PubChem CID 170326378) has the molecular formula C23H20N8O2S and a molecular weight of 472.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID170326378
Molecular FormulaC23H20N8O2S
Molecular Weight472.53 g/mol
Exact Mass472.14
IUPAC Name3-[(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
SMILESCN1CC[C@](O)(c2cc(C#N)cc(-c3csc(-c4ccnc(Nc5ccn(C)n5)n4)n3)c2)C1=O
InChIInChI=1S/C23H20N8O2S/c1-30-8-5-23(33,21(30)32)16-10-14(12-24)9-15(11-16)18-13-34-20(26-18)17-3-6-25-22(27-17)28-19-4-7-31(2)29-19/h3-4,6-7,9-11,13,33H,5,8H2,1-2H3,(H,25,27,28,29)/t23-/m0/s1
InChIKeyXKNZZNSMJLQAHW-QHCPKHFHSA-N
XLogP2.67
TPSA132.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.53
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CC[C@](O)(c2cc(C#N)cc(-c3csc(-c4ccnc(Nc5ccn(C)n5)n4)n3)c2)C1=O.
What is the InChIKey of 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?
The InChIKey is XKNZZNSMJLQAHW-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H20N8O2S/c1-30-8-5-23(33,21(30)32)16-10-14(12-24)9-15(11-16)18-13-34-20(26-18)17-3-6-25-22(27-17)28-19-4-7-31(2)29-19/h3-4,6-7,9-11,13,33H,5,8H2,1-2H3,(H,25,27,28,29)/t23-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 472.53 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170326378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).