(3S)-1-methyl-3-[2-[6-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,3-thiazol-5-yl]pyrrolidin-2-one

C21H20N8OS — CID 170573687

IUPAC(3S)-1-methyl-3-[2-[6-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,3-thiazol-5-yl]pyrrolidin-2-one
SMILESCN1CC[C@H](c2cnc(-c3cccc(-c4ccnc(Nc5ccn(C)n5)n4)n3)s2)C1=O
InChIInChI=1S/C21H20N8OS/c1-28-10-7-13(20(28)30)17-12-23-19(31-17)16-5-3-4-14(24-16)15-6-9-22-21(25-15)26-18-8-11-29(2)27-18/h3-6,8-9,11-13H,7,10H2,1-2H3,(H,22,25,26,27)/t13-/m1/s1
InChIKeyREOAUNFBMLPOOM-CYBMUJFWSA-N
MW432.51 g/mol
LogP3.08
Rot. Bonds5

About (3S)-1-methyl-3-[2-[6-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,3-thiazol-5-yl]pyrrolidin-2-one

(3S)-1-methyl-3-[2-[6-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,3-thiazol-5-yl]pyrrolidin-2-one (PubChem CID 170573687) has the molecular formula C21H20N8OS and a molecular weight of 432.51 g/mol. Its IUPAC name is (3S)-1-methyl-3-[2-[6-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,3-thiazol-5-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-1-methyl-3-[2-[6-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,3-thiazol-5-yl]pyrrolidin-2-one
PubChem CID170573687
Molecular FormulaC21H20N8OS
Molecular Weight432.51 g/mol
Exact Mass432.15
IUPAC Name(3S)-1-methyl-3-[2-[6-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,3-thiazol-5-yl]pyrrolidin-2-one
SMILESCN1CC[C@H](c2cnc(-c3cccc(-c4ccnc(Nc5ccn(C)n5)n4)n3)s2)C1=O
InChIInChI=1S/C21H20N8OS/c1-28-10-7-13(20(28)30)17-12-23-19(31-17)16-5-3-4-14(24-16)15-6-9-22-21(25-15)26-18-8-11-29(2)27-18/h3-6,8-9,11-13H,7,10H2,1-2H3,(H,22,25,26,27)/t13-/m1/s1
InChIKeyREOAUNFBMLPOOM-CYBMUJFWSA-N
XLogP3.08
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (3S)-1-methyl-3-[2-[6-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,3-thiazol-5-yl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-methyl-3-[2-[6-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,3-thiazol-5-yl]pyrrolidin-2-one?
The IUPAC name of (3S)-1-methyl-3-[2-[6-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,3-thiazol-5-yl]pyrrolidin-2-one (CID 170573687) is (3S)-1-methyl-3-[2-[6-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,3-thiazol-5-yl]pyrrolidin-2-one.
What is the SMILES notation for (3S)-1-methyl-3-[2-[6-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,3-thiazol-5-yl]pyrrolidin-2-one?
The canonical SMILES for (3S)-1-methyl-3-[2-[6-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,3-thiazol-5-yl]pyrrolidin-2-one is CN1CC[C@H](c2cnc(-c3cccc(-c4ccnc(Nc5ccn(C)n5)n4)n3)s2)C1=O.
What is the InChIKey of (3S)-1-methyl-3-[2-[6-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,3-thiazol-5-yl]pyrrolidin-2-one?
The InChIKey is REOAUNFBMLPOOM-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H20N8OS/c1-28-10-7-13(20(28)30)17-12-23-19(31-17)16-5-3-4-14(24-16)15-6-9-22-21(25-15)26-18-8-11-29(2)27-18/h3-6,8-9,11-13H,7,10H2,1-2H3,(H,22,25,26,27)/t13-/m1/s1.
What are the key properties of (3S)-1-methyl-3-[2-[6-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,3-thiazol-5-yl]pyrrolidin-2-one?
(3S)-1-methyl-3-[2-[6-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,3-thiazol-5-yl]pyrrolidin-2-one has a molecular weight of 432.51 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-methyl-3-[2-[6-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,3-thiazol-5-yl]pyrrolidin-2-one is sourced from PubChem (CID 170573687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).