2-[3-[6-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one

C34H34FN7O2 — CID 121468959

IUPAC2-[3-[6-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
SMILESCN1CCN(c2ccc(Nc3nc(N)cc(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)n3)cc2)CC1
InChIInChI=1S/C34H34FN7O2/c1-40-13-15-41(16-14-40)25-9-7-24(8-10-25)37-34-38-29(19-31(36)39-34)26-3-2-4-30(27(26)20-43)42-12-11-22-17-23(21-5-6-21)18-28(35)32(22)33(42)44/h2-4,7-12,17-19,21,43H,5-6,13-16,20H2,1H3,(H3,36,37,38,39)
InChIKeyUDIWXUOPQVVEDX-UHFFFAOYSA-N
MW591.69 g/mol
LogP5.03
Rot. Bonds7

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

2-[3-[6-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one (PubChem CID 121468959) has the molecular formula C34H34FN7O2 and a molecular weight of 591.69 g/mol. Its IUPAC name is 2-[3-[6-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one.

Molecular Properties

Compound Name2-[3-[6-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
PubChem CID121468959
Molecular FormulaC34H34FN7O2
Molecular Weight591.69 g/mol
Exact Mass591.28
IUPAC Name2-[3-[6-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
SMILESCN1CCN(c2ccc(Nc3nc(N)cc(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)n3)cc2)CC1
InChIInChI=1S/C34H34FN7O2/c1-40-13-15-41(16-14-40)25-9-7-24(8-10-25)37-34-38-29(19-31(36)39-34)26-3-2-4-30(27(26)20-43)42-12-11-22-17-23(21-5-6-21)18-28(35)32(22)33(42)44/h2-4,7-12,17-19,21,43H,5-6,13-16,20H2,1H3,(H3,36,37,38,39)
InChIKeyUDIWXUOPQVVEDX-UHFFFAOYSA-N
XLogP5.03
TPSA112.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.69
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?
The IUPAC name of 2-[3-[6-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one (CID 121468959) is 2-[3-[6-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one.
What is the SMILES notation for 2-[3-[6-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?
The canonical SMILES for 2-[3-[6-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one is CN1CCN(c2ccc(Nc3nc(N)cc(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)n3)cc2)CC1.
What is the InChIKey of 2-[3-[6-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?
The InChIKey is UDIWXUOPQVVEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34FN7O2/c1-40-13-15-41(16-14-40)25-9-7-24(8-10-25)37-34-38-29(19-31(36)39-34)26-3-2-4-30(27(26)20-43)42-12-11-22-17-23(21-5-6-21)18-28(35)32(22)33(42)44/h2-4,7-12,17-19,21,43H,5-6,13-16,20H2,1H3,(H3,36,37,38,39).
What are the key properties of 2-[3-[6-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?
2-[3-[6-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one has a molecular weight of 591.69 g/mol, XLogP of 5.03, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one is sourced from PubChem (CID 121468959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).