1-[2-[5-[(4-pyrimidin-2-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one

C27H25N5OS — CID 138571172

IUPAC1-[2-[5-[(4-pyrimidin-2-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one
SMILESO=C1CCCN1c1ccc2c(c1)CN(c1ncc(Cc3ccc(-c4ncccn4)cc3)s1)CC2
InChIInChI=1S/C27H25N5OS/c33-25-3-1-13-32(25)23-9-8-20-10-14-31(18-22(20)16-23)27-30-17-24(34-27)15-19-4-6-21(7-5-19)26-28-11-2-12-29-26/h2,4-9,11-12,16-17H,1,3,10,13-15,18H2
InChIKeyJRYIMDBBUGBKEE-UHFFFAOYSA-N
MW467.60 g/mol
LogP4.88
Rot. Bonds5

About 1-[2-[5-[(4-pyrimidin-2-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one

1-[2-[5-[(4-pyrimidin-2-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one (PubChem CID 138571172) has the molecular formula C27H25N5OS and a molecular weight of 467.60 g/mol. Its IUPAC name is 1-[2-[5-[(4-pyrimidin-2-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[5-[(4-pyrimidin-2-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one
PubChem CID138571172
Molecular FormulaC27H25N5OS
Molecular Weight467.60 g/mol
Exact Mass467.18
IUPAC Name1-[2-[5-[(4-pyrimidin-2-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one
SMILESO=C1CCCN1c1ccc2c(c1)CN(c1ncc(Cc3ccc(-c4ncccn4)cc3)s1)CC2
InChIInChI=1S/C27H25N5OS/c33-25-3-1-13-32(25)23-9-8-20-10-14-31(18-22(20)16-23)27-30-17-24(34-27)15-19-4-6-21(7-5-19)26-28-11-2-12-29-26/h2,4-9,11-12,16-17H,1,3,10,13-15,18H2
InChIKeyJRYIMDBBUGBKEE-UHFFFAOYSA-N
XLogP4.88
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.60
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[2-[5-[(4-pyrimidin-2-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one with MolForge

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Related Compounds

Rel-3-(1,3-benzothiazol-2-YL)-1-[(5R,8S)-2-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[D]pyrimidin-10-YL]-1-propanone
CID 110196793
1-[4-[[6-(1,3-Thiazol-5-yl)quinazolin-4-yl]amino]cyclohexyl]pyrrolidin-2-one
CID 118736866
1-[4-[[6-(1,3-Thiazol-5-yl)quinazolin-4-yl]amino]phenyl]pyrrolidin-2-one
CID 118736907
US11459321, Example 73
CID 138571167
US11459321, Example 51
CID 138571168
US11459321, Example 50
CID 138571173
US11459321, Example 29
CID 138571223
7-[[4-(5-methyl-1,3-thiazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 157628015
7-[[4-(2,5-dimethyl-1,3-thiazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 157628016
N-[3-(4-methylthiazol-2-yl)phenyl]-N-(2-naphthylmethyl)-3-oxo-3-pyrimidin-2-yl-propanamide
CID 505096
US11459321, Example 38
CID 138571257
US11459321, Example 70
CID 138571458

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-[(4-pyrimidin-2-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[5-[(4-pyrimidin-2-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one (CID 138571172) is 1-[2-[5-[(4-pyrimidin-2-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[5-[(4-pyrimidin-2-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[5-[(4-pyrimidin-2-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one is O=C1CCCN1c1ccc2c(c1)CN(c1ncc(Cc3ccc(-c4ncccn4)cc3)s1)CC2.
What is the InChIKey of 1-[2-[5-[(4-pyrimidin-2-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one?
The InChIKey is JRYIMDBBUGBKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5OS/c33-25-3-1-13-32(25)23-9-8-20-10-14-31(18-22(20)16-23)27-30-17-24(34-27)15-19-4-6-21(7-5-19)26-28-11-2-12-29-26/h2,4-9,11-12,16-17H,1,3,10,13-15,18H2.
What are the key properties of 1-[2-[5-[(4-pyrimidin-2-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one?
1-[2-[5-[(4-pyrimidin-2-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one has a molecular weight of 467.60 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-[(4-pyrimidin-2-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one is sourced from PubChem (CID 138571172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).