(4R,5S)-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)-4-[(thieno[3,2-d]pyrimidin-4-ylamino)methyl]pyrrolidin-2-one

C18H22N6O2S — CID 138033696

IUPAC(4R,5S)-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)-4-[(thieno[3,2-d]pyrimidin-4-ylamino)methyl]pyrrolidin-2-one
SMILESCOCCN1C(=O)C[C@H](CNc2ncnc3ccsc23)[C@H]1c1cnn(C)c1
InChIInChI=1S/C18H22N6O2S/c1-23-10-13(9-22-23)16-12(7-15(25)24(16)4-5-26-2)8-19-18-17-14(3-6-27-17)20-11-21-18/h3,6,9-12,16H,4-5,7-8H2,1-2H3,(H,19,20,21)/t12-,16+/m1/s1
InChIKeyGCIRVYQMWULEDJ-WBMJQRKESA-N
MW386.48 g/mol
LogP2.07
Rot. Bonds7

About (4R,5S)-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)-4-[(thieno[3,2-d]pyrimidin-4-ylamino)methyl]pyrrolidin-2-one

(4R,5S)-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)-4-[(thieno[3,2-d]pyrimidin-4-ylamino)methyl]pyrrolidin-2-one (PubChem CID 138033696) has the molecular formula C18H22N6O2S and a molecular weight of 386.48 g/mol. Its IUPAC name is (4R,5S)-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)-4-[(thieno[3,2-d]pyrimidin-4-ylamino)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)-4-[(thieno[3,2-d]pyrimidin-4-ylamino)methyl]pyrrolidin-2-one
PubChem CID138033696
Molecular FormulaC18H22N6O2S
Molecular Weight386.48 g/mol
Exact Mass386.15
IUPAC Name(4R,5S)-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)-4-[(thieno[3,2-d]pyrimidin-4-ylamino)methyl]pyrrolidin-2-one
SMILESCOCCN1C(=O)C[C@H](CNc2ncnc3ccsc23)[C@H]1c1cnn(C)c1
InChIInChI=1S/C18H22N6O2S/c1-23-10-13(9-22-23)16-12(7-15(25)24(16)4-5-26-2)8-19-18-17-14(3-6-27-17)20-11-21-18/h3,6,9-12,16H,4-5,7-8H2,1-2H3,(H,19,20,21)/t12-,16+/m1/s1
InChIKeyGCIRVYQMWULEDJ-WBMJQRKESA-N
XLogP2.07
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)-4-[(thieno[3,2-d]pyrimidin-4-ylamino)methyl]pyrrolidin-2-one?
The IUPAC name of (4R,5S)-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)-4-[(thieno[3,2-d]pyrimidin-4-ylamino)methyl]pyrrolidin-2-one (CID 138033696) is (4R,5S)-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)-4-[(thieno[3,2-d]pyrimidin-4-ylamino)methyl]pyrrolidin-2-one.
What is the SMILES notation for (4R,5S)-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)-4-[(thieno[3,2-d]pyrimidin-4-ylamino)methyl]pyrrolidin-2-one?
The canonical SMILES for (4R,5S)-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)-4-[(thieno[3,2-d]pyrimidin-4-ylamino)methyl]pyrrolidin-2-one is COCCN1C(=O)C[C@H](CNc2ncnc3ccsc23)[C@H]1c1cnn(C)c1.
What is the InChIKey of (4R,5S)-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)-4-[(thieno[3,2-d]pyrimidin-4-ylamino)methyl]pyrrolidin-2-one?
The InChIKey is GCIRVYQMWULEDJ-WBMJQRKESA-N. The full InChI is InChI=1S/C18H22N6O2S/c1-23-10-13(9-22-23)16-12(7-15(25)24(16)4-5-26-2)8-19-18-17-14(3-6-27-17)20-11-21-18/h3,6,9-12,16H,4-5,7-8H2,1-2H3,(H,19,20,21)/t12-,16+/m1/s1.
What are the key properties of (4R,5S)-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)-4-[(thieno[3,2-d]pyrimidin-4-ylamino)methyl]pyrrolidin-2-one?
(4R,5S)-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)-4-[(thieno[3,2-d]pyrimidin-4-ylamino)methyl]pyrrolidin-2-one has a molecular weight of 386.48 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)-4-[(thieno[3,2-d]pyrimidin-4-ylamino)methyl]pyrrolidin-2-one is sourced from PubChem (CID 138033696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).