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

C34H33FN6O3 — CID 122418313

IUPAC2-[3-[6-amino-2-[4-(oxan-4-ylamino)anilino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
SMILESNc1cc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)nc(Nc2ccc(NC3CCOCC3)cc2)n1
InChIInChI=1S/C34H33FN6O3/c35-28-17-22(20-4-5-20)16-21-10-13-41(33(43)32(21)28)30-3-1-2-26(27(30)19-42)29-18-31(36)40-34(39-29)38-24-8-6-23(7-9-24)37-25-11-14-44-15-12-25/h1-3,6-10,13,16-18,20,25,37,42H,4-5,11-12,14-15,19H2,(H3,36,38,39,40)
InChIKeyABHPGNGCXGSLOF-UHFFFAOYSA-N
MW592.68 g/mol
LogP5.87
Rot. Bonds8

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

2-[3-[6-amino-2-[4-(oxan-4-ylamino)anilino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one (PubChem CID 122418313) has the molecular formula C34H33FN6O3 and a molecular weight of 592.68 g/mol. Its IUPAC name is 2-[3-[6-amino-2-[4-(oxan-4-ylamino)anilino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one.

Molecular Properties

Compound Name2-[3-[6-amino-2-[4-(oxan-4-ylamino)anilino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
PubChem CID122418313
Molecular FormulaC34H33FN6O3
Molecular Weight592.68 g/mol
Exact Mass592.26
IUPAC Name2-[3-[6-amino-2-[4-(oxan-4-ylamino)anilino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
SMILESNc1cc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)nc(Nc2ccc(NC3CCOCC3)cc2)n1
InChIInChI=1S/C34H33FN6O3/c35-28-17-22(20-4-5-20)16-21-10-13-41(33(43)32(21)28)30-3-1-2-26(27(30)19-42)29-18-31(36)40-34(39-29)38-24-8-6-23(7-9-24)37-25-11-14-44-15-12-25/h1-3,6-10,13,16-18,20,25,37,42H,4-5,11-12,14-15,19H2,(H3,36,38,39,40)
InChIKeyABHPGNGCXGSLOF-UHFFFAOYSA-N
XLogP5.87
TPSA127.32 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.68
LogP ≤ 55.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[3-[6-amino-2-[4-(oxan-4-ylamino)anilino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-amino-2-[4-(oxan-4-ylamino)anilino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?
The IUPAC name of 2-[3-[6-amino-2-[4-(oxan-4-ylamino)anilino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one (CID 122418313) is 2-[3-[6-amino-2-[4-(oxan-4-ylamino)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-(oxan-4-ylamino)anilino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?
The canonical SMILES for 2-[3-[6-amino-2-[4-(oxan-4-ylamino)anilino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one is Nc1cc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)nc(Nc2ccc(NC3CCOCC3)cc2)n1.
What is the InChIKey of 2-[3-[6-amino-2-[4-(oxan-4-ylamino)anilino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?
The InChIKey is ABHPGNGCXGSLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33FN6O3/c35-28-17-22(20-4-5-20)16-21-10-13-41(33(43)32(21)28)30-3-1-2-26(27(30)19-42)29-18-31(36)40-34(39-29)38-24-8-6-23(7-9-24)37-25-11-14-44-15-12-25/h1-3,6-10,13,16-18,20,25,37,42H,4-5,11-12,14-15,19H2,(H3,36,38,39,40).
What are the key properties of 2-[3-[6-amino-2-[4-(oxan-4-ylamino)anilino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?
2-[3-[6-amino-2-[4-(oxan-4-ylamino)anilino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one has a molecular weight of 592.68 g/mol, XLogP of 5.87, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-amino-2-[4-(oxan-4-ylamino)anilino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one is sourced from PubChem (CID 122418313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).