6-[[2-[4-(2-cyclopropyl-1-methylimidazol-4-yl)phenyl]-5-fluoropyrimidin-4-yl]amino]-2H-isoquinolin-1-one

C26H21FN6O — CID 176676438

IUPAC6-[[2-[4-(2-cyclopropyl-1-methylimidazol-4-yl)phenyl]-5-fluoropyrimidin-4-yl]amino]-2H-isoquinolin-1-one
SMILESCn1cc(-c2ccc(-c3ncc(F)c(Nc4ccc5c(=O)[nH]ccc5c4)n3)cc2)nc1C1CC1
InChIInChI=1S/C26H21FN6O/c1-33-14-22(31-25(33)17-6-7-17)15-2-4-16(5-3-15)23-29-13-21(27)24(32-23)30-19-8-9-20-18(12-19)10-11-28-26(20)34/h2-5,8-14,17H,6-7H2,1H3,(H,28,34)(H,29,30,32)
InChIKeyRCIPKFLOACQLEJ-UHFFFAOYSA-N
MW452.49 g/mol
LogP5.15
Rot. Bonds5

About 6-[[2-[4-(2-cyclopropyl-1-methylimidazol-4-yl)phenyl]-5-fluoropyrimidin-4-yl]amino]-2H-isoquinolin-1-one

6-[[2-[4-(2-cyclopropyl-1-methylimidazol-4-yl)phenyl]-5-fluoropyrimidin-4-yl]amino]-2H-isoquinolin-1-one (PubChem CID 176676438) has the molecular formula C26H21FN6O and a molecular weight of 452.49 g/mol. Its IUPAC name is 6-[[2-[4-(2-cyclopropyl-1-methylimidazol-4-yl)phenyl]-5-fluoropyrimidin-4-yl]amino]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[[2-[4-(2-cyclopropyl-1-methylimidazol-4-yl)phenyl]-5-fluoropyrimidin-4-yl]amino]-2H-isoquinolin-1-one
PubChem CID176676438
Molecular FormulaC26H21FN6O
Molecular Weight452.49 g/mol
Exact Mass452.18
IUPAC Name6-[[2-[4-(2-cyclopropyl-1-methylimidazol-4-yl)phenyl]-5-fluoropyrimidin-4-yl]amino]-2H-isoquinolin-1-one
SMILESCn1cc(-c2ccc(-c3ncc(F)c(Nc4ccc5c(=O)[nH]ccc5c4)n3)cc2)nc1C1CC1
InChIInChI=1S/C26H21FN6O/c1-33-14-22(31-25(33)17-6-7-17)15-2-4-16(5-3-15)23-29-13-21(27)24(32-23)30-19-8-9-20-18(12-19)10-11-28-26(20)34/h2-5,8-14,17H,6-7H2,1H3,(H,28,34)(H,29,30,32)
InChIKeyRCIPKFLOACQLEJ-UHFFFAOYSA-N
XLogP5.15
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.49
LogP ≤ 55.15
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-fluoropyrimidin-4-yl]amino]-2H-isoquinolin-1-one?
The IUPAC name of 6-[[2-[4-(2-cyclopropyl-1-methylimidazol-4-yl)phenyl]-5-fluoropyrimidin-4-yl]amino]-2H-isoquinolin-1-one (CID 176676438) is 6-[[2-[4-(2-cyclopropyl-1-methylimidazol-4-yl)phenyl]-5-fluoropyrimidin-4-yl]amino]-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[[2-[4-(2-cyclopropyl-1-methylimidazol-4-yl)phenyl]-5-fluoropyrimidin-4-yl]amino]-2H-isoquinolin-1-one?
The canonical SMILES for 6-[[2-[4-(2-cyclopropyl-1-methylimidazol-4-yl)phenyl]-5-fluoropyrimidin-4-yl]amino]-2H-isoquinolin-1-one is Cn1cc(-c2ccc(-c3ncc(F)c(Nc4ccc5c(=O)[nH]ccc5c4)n3)cc2)nc1C1CC1.
What is the InChIKey of 6-[[2-[4-(2-cyclopropyl-1-methylimidazol-4-yl)phenyl]-5-fluoropyrimidin-4-yl]amino]-2H-isoquinolin-1-one?
The InChIKey is RCIPKFLOACQLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN6O/c1-33-14-22(31-25(33)17-6-7-17)15-2-4-16(5-3-15)23-29-13-21(27)24(32-23)30-19-8-9-20-18(12-19)10-11-28-26(20)34/h2-5,8-14,17H,6-7H2,1H3,(H,28,34)(H,29,30,32).
What are the key properties of 6-[[2-[4-(2-cyclopropyl-1-methylimidazol-4-yl)phenyl]-5-fluoropyrimidin-4-yl]amino]-2H-isoquinolin-1-one?
6-[[2-[4-(2-cyclopropyl-1-methylimidazol-4-yl)phenyl]-5-fluoropyrimidin-4-yl]amino]-2H-isoquinolin-1-one has a molecular weight of 452.49 g/mol, XLogP of 5.15, 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-fluoropyrimidin-4-yl]amino]-2H-isoquinolin-1-one is sourced from PubChem (CID 176676438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).