(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

C22H21N7O2S — CID 170404901

IUPAC(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
SMILESCN1CC[C@@](O)(c2cccc(-c3csc(-c4ccnc(NCc5ccn[nH]5)n4)n3)c2)C1=O
InChIInChI=1S/C22H21N7O2S/c1-29-10-7-22(31,20(29)30)15-4-2-3-14(11-15)18-13-32-19(26-18)17-6-8-23-21(27-17)24-12-16-5-9-25-28-16/h2-6,8-9,11,13,31H,7,10,12H2,1H3,(H,25,28)(H,23,24,27)/t22-/m1/s1
InChIKeyNGDPGJVIYSMGLL-JOCHJYFZSA-N
MW447.52 g/mol
LogP2.65
Rot. Bonds6

About (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

(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 (PubChem CID 170404901) has the molecular formula C22H21N7O2S and a molecular weight of 447.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170404901
Molecular FormulaC22H21N7O2S
Molecular Weight447.52 g/mol
Exact Mass447.15
IUPAC Name(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
SMILESCN1CC[C@@](O)(c2cccc(-c3csc(-c4ccnc(NCc5ccn[nH]5)n4)n3)c2)C1=O
InChIInChI=1S/C22H21N7O2S/c1-29-10-7-22(31,20(29)30)15-4-2-3-14(11-15)18-13-32-19(26-18)17-6-8-23-21(27-17)24-12-16-5-9-25-28-16/h2-6,8-9,11,13,31H,7,10,12H2,1H3,(H,25,28)(H,23,24,27)/t22-/m1/s1
InChIKeyNGDPGJVIYSMGLL-JOCHJYFZSA-N
XLogP2.65
TPSA119.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1CC[C@@](O)(c2cccc(-c3csc(-c4ccnc(NCc5ccn[nH]5)n4)n3)c2)C1=O.
What is the InChIKey of (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?
The InChIKey is NGDPGJVIYSMGLL-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H21N7O2S/c1-29-10-7-22(31,20(29)30)15-4-2-3-14(11-15)18-13-32-19(26-18)17-6-8-23-21(27-17)24-12-16-5-9-25-28-16/h2-6,8-9,11,13,31H,7,10,12H2,1H3,(H,25,28)(H,23,24,27)/t22-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 447.52 g/mol, XLogP of 2.65, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170404901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).