(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

C23H25N5O3S — CID 177281706

IUPAC(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
SMILESCN1CC[C@@](O)(c2cccc(-c3nc(-c4ccnc(N[C@H]5CC[C@@H](O)C5)n4)cs3)c2)C1=O
InChIInChI=1S/C23H25N5O3S/c1-28-10-8-23(31,21(28)30)15-4-2-3-14(11-15)20-26-19(13-32-20)18-7-9-24-22(27-18)25-16-5-6-17(29)12-16/h2-4,7,9,11,13,16-17,29,31H,5-6,8,10,12H2,1H3,(H,24,25,27)/t16-,17+,23+/m0/s1
InChIKeyRKNGVCUXPWRFFS-YGKZAACZSA-N
MW451.55 g/mol
LogP2.64
Rot. Bonds5

About (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

(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 (PubChem CID 177281706) has the molecular formula C23H25N5O3S and a molecular weight of 451.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID177281706
Molecular FormulaC23H25N5O3S
Molecular Weight451.55 g/mol
Exact Mass451.17
IUPAC Name(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
SMILESCN1CC[C@@](O)(c2cccc(-c3nc(-c4ccnc(N[C@H]5CC[C@@H](O)C5)n4)cs3)c2)C1=O
InChIInChI=1S/C23H25N5O3S/c1-28-10-8-23(31,21(28)30)15-4-2-3-14(11-15)20-26-19(13-32-20)18-7-9-24-22(27-18)25-16-5-6-17(29)12-16/h2-4,7,9,11,13,16-17,29,31H,5-6,8,10,12H2,1H3,(H,24,25,27)/t16-,17+,23+/m0/s1
InChIKeyRKNGVCUXPWRFFS-YGKZAACZSA-N
XLogP2.64
TPSA111.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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
(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-(oxolan-2-ylmethylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one
CID 170573920
(3R)-3-[3-[4-[2-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 170574003
(3R)-3-hydroxy-1-methyl-3-[3-[4-[2-[(5-methyl-2-pyridinyl)methylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one
CID 170574376
(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-[(6-methyl-2-pyridinyl)methylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one
CID 170574297
(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
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-1-methyl-3-[3-[4-[2-(3-methylsulfonylpropylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one
CID 170573725
(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
3-hydroxy-1-methyl-3-[3-[4-[2-[2-(1-methylimidazol-4-yl)ethylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one
CID 170573741

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1CC[C@@](O)(c2cccc(-c3nc(-c4ccnc(N[C@H]5CC[C@@H](O)C5)n4)cs3)c2)C1=O.
What is the InChIKey of (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?
The InChIKey is RKNGVCUXPWRFFS-YGKZAACZSA-N. The full InChI is InChI=1S/C23H25N5O3S/c1-28-10-8-23(31,21(28)30)15-4-2-3-14(11-15)20-26-19(13-32-20)18-7-9-24-22(27-18)25-16-5-6-17(29)12-16/h2-4,7,9,11,13,16-17,29,31H,5-6,8,10,12H2,1H3,(H,24,25,27)/t16-,17+,23+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 451.55 g/mol, XLogP of 2.64, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 177281706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).