2-[3-[6-amino-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one

C34H32FN5O3 — CID 159454132

IUPAC2-[3-[6-amino-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
SMILESNc1cc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)nc(Cc2ccc(N3CCOCC3)cc2)n1
InChIInChI=1S/C34H32FN5O3/c35-28-18-24(22-6-7-22)17-23-10-11-40(34(42)33(23)28)30-3-1-2-26(27(30)20-41)29-19-31(36)38-32(37-29)16-21-4-8-25(9-5-21)39-12-14-43-15-13-39/h1-5,8-11,17-19,22,41H,6-7,12-16,20H2,(H2,36,37,38)
InChIKeyXAMJFLUIGBYKEE-UHFFFAOYSA-N
MW577.66 g/mol
LogP4.97
Rot. Bonds7

About 2-[3-[6-amino-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one

2-[3-[6-amino-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one (PubChem CID 159454132) has the molecular formula C34H32FN5O3 and a molecular weight of 577.66 g/mol. Its IUPAC name is 2-[3-[6-amino-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one.

Molecular Properties

Compound Name2-[3-[6-amino-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
PubChem CID159454132
Molecular FormulaC34H32FN5O3
Molecular Weight577.66 g/mol
Exact Mass577.25
IUPAC Name2-[3-[6-amino-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
SMILESNc1cc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)nc(Cc2ccc(N3CCOCC3)cc2)n1
InChIInChI=1S/C34H32FN5O3/c35-28-18-24(22-6-7-22)17-23-10-11-40(34(42)33(23)28)30-3-1-2-26(27(30)20-41)29-19-31(36)38-32(37-29)16-21-4-8-25(9-5-21)39-12-14-43-15-13-39/h1-5,8-11,17-19,22,41H,6-7,12-16,20H2,(H2,36,37,38)
InChIKeyXAMJFLUIGBYKEE-UHFFFAOYSA-N
XLogP4.97
TPSA106.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.66
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-amino-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?
The IUPAC name of 2-[3-[6-amino-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one (CID 159454132) is 2-[3-[6-amino-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one.
What is the SMILES notation for 2-[3-[6-amino-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?
The canonical SMILES for 2-[3-[6-amino-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one is Nc1cc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)nc(Cc2ccc(N3CCOCC3)cc2)n1.
What is the InChIKey of 2-[3-[6-amino-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?
The InChIKey is XAMJFLUIGBYKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32FN5O3/c35-28-18-24(22-6-7-22)17-23-10-11-40(34(42)33(23)28)30-3-1-2-26(27(30)20-41)29-19-31(36)38-32(37-29)16-21-4-8-25(9-5-21)39-12-14-43-15-13-39/h1-5,8-11,17-19,22,41H,6-7,12-16,20H2,(H2,36,37,38).
What are the key properties of 2-[3-[6-amino-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?
2-[3-[6-amino-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one has a molecular weight of 577.66 g/mol, XLogP of 4.97, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-amino-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one is sourced from PubChem (CID 159454132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).