8-(1-methylimidazol-4-yl)-2-phenyl-3-[(2R)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-yl)propan-2-yl]isoquinolin-1-one

C27H22N6OS — CID 160906384

IUPAC8-(1-methylimidazol-4-yl)-2-phenyl-3-[(2R)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-yl)propan-2-yl]isoquinolin-1-one
SMILESC[C@H](Cc1ncnc2scnc12)c1cc2cccc(-c3cn(C)cn3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C27H22N6OS/c1-17(11-21-25-26(29-14-28-21)35-16-31-25)23-12-18-7-6-10-20(22-13-32(2)15-30-22)24(18)27(34)33(23)19-8-4-3-5-9-19/h3-10,12-17H,11H2,1-2H3/t17-/m1/s1
InChIKeySQEUCQUYQSSABD-QGZVFWFLSA-N
MW478.58 g/mol
LogP5.14
Rot. Bonds5

About 8-(1-methylimidazol-4-yl)-2-phenyl-3-[(2R)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-yl)propan-2-yl]isoquinolin-1-one

8-(1-methylimidazol-4-yl)-2-phenyl-3-[(2R)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-yl)propan-2-yl]isoquinolin-1-one (PubChem CID 160906384) has the molecular formula C27H22N6OS and a molecular weight of 478.58 g/mol. Its IUPAC name is 8-(1-methylimidazol-4-yl)-2-phenyl-3-[(2R)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-yl)propan-2-yl]isoquinolin-1-one.

Molecular Properties

Compound Name8-(1-methylimidazol-4-yl)-2-phenyl-3-[(2R)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-yl)propan-2-yl]isoquinolin-1-one
PubChem CID160906384
Molecular FormulaC27H22N6OS
Molecular Weight478.58 g/mol
Exact Mass478.16
IUPAC Name8-(1-methylimidazol-4-yl)-2-phenyl-3-[(2R)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-yl)propan-2-yl]isoquinolin-1-one
SMILESC[C@H](Cc1ncnc2scnc12)c1cc2cccc(-c3cn(C)cn3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C27H22N6OS/c1-17(11-21-25-26(29-14-28-21)35-16-31-25)23-12-18-7-6-10-20(22-13-32(2)15-30-22)24(18)27(34)33(23)19-8-4-3-5-9-19/h3-10,12-17H,11H2,1-2H3/t17-/m1/s1
InChIKeySQEUCQUYQSSABD-QGZVFWFLSA-N
XLogP5.14
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.58
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 8-(1-methylimidazol-4-yl)-2-phenyl-3-[(2R)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-yl)propan-2-yl]isoquinolin-1-one with MolForge

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Related Compounds

8-butyl-2-phenyl-3-[(2R)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-yl)propan-2-yl]isoquinolin-1-one
CID 146866933
8-(2-methylpyrimidin-5-yl)-2-phenyl-3-[(2R)-1-pyrido[3,2-d]pyrimidin-4-ylpropan-2-yl]isoquinolin-1-one
CID 152976896
8-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
CID 78043991
2-phenyl-8-pyridin-4-yl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
CID 78043962
8-(6-methoxy-3-pyridinyl)-2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
CID 78044005
8-(2-methoxy-1,3-thiazol-5-yl)-2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
CID 78044017
8-(1-methylpyrazol-4-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-b]pyridin-7-ylamino)ethyl]isoquinolin-1-one
CID 71235900
8-[4-(aminomethyl)phenyl]-3-ethyl-2-phenylisoquinolin-1-one;[1,3]thiazolo[5,4-d]pyrimidin-7-amine
CID 144514925
8-(5-methoxy-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
CID 71235801
3-[(1S)-1-aminoethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 66608768
5-(1-methylimidazol-4-yl)-3-phenylquinazolin-4-one
CID 141431048
2-phenyl-8-(1-propan-2-ylpyrazol-4-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one
CID 71241456

Frequently Asked Questions

What is the IUPAC name of 8-(1-methylimidazol-4-yl)-2-phenyl-3-[(2R)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-yl)propan-2-yl]isoquinolin-1-one?
The IUPAC name of 8-(1-methylimidazol-4-yl)-2-phenyl-3-[(2R)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-yl)propan-2-yl]isoquinolin-1-one (CID 160906384) is 8-(1-methylimidazol-4-yl)-2-phenyl-3-[(2R)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-yl)propan-2-yl]isoquinolin-1-one.
What is the SMILES notation for 8-(1-methylimidazol-4-yl)-2-phenyl-3-[(2R)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-yl)propan-2-yl]isoquinolin-1-one?
The canonical SMILES for 8-(1-methylimidazol-4-yl)-2-phenyl-3-[(2R)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-yl)propan-2-yl]isoquinolin-1-one is C[C@H](Cc1ncnc2scnc12)c1cc2cccc(-c3cn(C)cn3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 8-(1-methylimidazol-4-yl)-2-phenyl-3-[(2R)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-yl)propan-2-yl]isoquinolin-1-one?
The InChIKey is SQEUCQUYQSSABD-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H22N6OS/c1-17(11-21-25-26(29-14-28-21)35-16-31-25)23-12-18-7-6-10-20(22-13-32(2)15-30-22)24(18)27(34)33(23)19-8-4-3-5-9-19/h3-10,12-17H,11H2,1-2H3/t17-/m1/s1.
What are the key properties of 8-(1-methylimidazol-4-yl)-2-phenyl-3-[(2R)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-yl)propan-2-yl]isoquinolin-1-one?
8-(1-methylimidazol-4-yl)-2-phenyl-3-[(2R)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-yl)propan-2-yl]isoquinolin-1-one has a molecular weight of 478.58 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-methylimidazol-4-yl)-2-phenyl-3-[(2R)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-yl)propan-2-yl]isoquinolin-1-one is sourced from PubChem (CID 160906384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).