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

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 Name: 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
• Molecular Formula: C34H33FN6O3
• Molecular Weight: 592.68 g/mol
• Exact Mass: 592.26
• IUPAC Name: 2-[3-[6-amino-2-[4-(oxan-4-ylamino)anilino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
• SMILES: Nc1cc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)nc(Nc2ccc(NC3CCOCC3)cc2)n1
• InChI: 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)
• InChIKey: ABHPGNGCXGSLOF-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 127.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.68
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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).