6-[[2-[4-(2-cyclopropyl-1-methylimidazol-4-yl)phenyl]-5-methylpyrimidin-4-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one

C27H26N6O — CID 176676526

IUPAC6-[[2-[4-(2-cyclopropyl-1-methylimidazol-4-yl)phenyl]-5-methylpyrimidin-4-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCc1cnc(-c2ccc(-c3cn(C)c(C4CC4)n3)cc2)nc1Nc1ccc2c(c1)CCNC2=O
InChIInChI=1S/C27H26N6O/c1-16-14-29-25(32-24(16)30-21-9-10-22-20(13-21)11-12-28-27(22)34)18-5-3-17(4-6-18)23-15-33(2)26(31-23)19-7-8-19/h3-6,9-10,13-15,19H,7-8,11-12H2,1-2H3,(H,28,34)(H,29,30,32)
InChIKeyGZTGIXFNAIOELZ-UHFFFAOYSA-N
MW450.55 g/mol
LogP4.76
Rot. Bonds5

About 6-[[2-[4-(2-cyclopropyl-1-methylimidazol-4-yl)phenyl]-5-methylpyrimidin-4-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one

6-[[2-[4-(2-cyclopropyl-1-methylimidazol-4-yl)phenyl]-5-methylpyrimidin-4-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 176676526) has the molecular formula C27H26N6O and a molecular weight of 450.55 g/mol. Its IUPAC name is 6-[[2-[4-(2-cyclopropyl-1-methylimidazol-4-yl)phenyl]-5-methylpyrimidin-4-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[[2-[4-(2-cyclopropyl-1-methylimidazol-4-yl)phenyl]-5-methylpyrimidin-4-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID176676526
Molecular FormulaC27H26N6O
Molecular Weight450.55 g/mol
Exact Mass450.22
IUPAC Name6-[[2-[4-(2-cyclopropyl-1-methylimidazol-4-yl)phenyl]-5-methylpyrimidin-4-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCc1cnc(-c2ccc(-c3cn(C)c(C4CC4)n3)cc2)nc1Nc1ccc2c(c1)CCNC2=O
InChIInChI=1S/C27H26N6O/c1-16-14-29-25(32-24(16)30-21-9-10-22-20(13-21)11-12-28-27(22)34)18-5-3-17(4-6-18)23-15-33(2)26(31-23)19-7-8-19/h3-6,9-10,13-15,19H,7-8,11-12H2,1-2H3,(H,28,34)(H,29,30,32)
InChIKeyGZTGIXFNAIOELZ-UHFFFAOYSA-N
XLogP4.76
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.55
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-[4-(2-cyclopropyl-1-methylimidazol-4-yl)phenyl]-5-methylpyrimidin-4-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 6-[[2-[4-(2-cyclopropyl-1-methylimidazol-4-yl)phenyl]-5-methylpyrimidin-4-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one (CID 176676526) is 6-[[2-[4-(2-cyclopropyl-1-methylimidazol-4-yl)phenyl]-5-methylpyrimidin-4-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[[2-[4-(2-cyclopropyl-1-methylimidazol-4-yl)phenyl]-5-methylpyrimidin-4-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 6-[[2-[4-(2-cyclopropyl-1-methylimidazol-4-yl)phenyl]-5-methylpyrimidin-4-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one is Cc1cnc(-c2ccc(-c3cn(C)c(C4CC4)n3)cc2)nc1Nc1ccc2c(c1)CCNC2=O.
What is the InChIKey of 6-[[2-[4-(2-cyclopropyl-1-methylimidazol-4-yl)phenyl]-5-methylpyrimidin-4-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is GZTGIXFNAIOELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O/c1-16-14-29-25(32-24(16)30-21-9-10-22-20(13-21)11-12-28-27(22)34)18-5-3-17(4-6-18)23-15-33(2)26(31-23)19-7-8-19/h3-6,9-10,13-15,19H,7-8,11-12H2,1-2H3,(H,28,34)(H,29,30,32).
What are the key properties of 6-[[2-[4-(2-cyclopropyl-1-methylimidazol-4-yl)phenyl]-5-methylpyrimidin-4-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one?
6-[[2-[4-(2-cyclopropyl-1-methylimidazol-4-yl)phenyl]-5-methylpyrimidin-4-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 450.55 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[4-(2-cyclopropyl-1-methylimidazol-4-yl)phenyl]-5-methylpyrimidin-4-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 176676526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).