N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1,3-benzodioxole-4-carboxamide

C29H33FN6O4 — CID 138541651

About N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1,3-benzodioxole-4-carboxamide

N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1,3-benzodioxole-4-carboxamide (PubChem CID 138541651) has the molecular formula C29H33FN6O4 and a molecular weight of 548.62 g/mol. Its IUPAC name is N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1,3-benzodioxole-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1,3-benzodioxole-4-carboxamide
• PubChem CID: 138541651
• Molecular Formula: C29H33FN6O4
• Molecular Weight: 548.62 g/mol
• Exact Mass: 548.25
• IUPAC Name: N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1,3-benzodioxole-4-carboxamide
• SMILES: C[C@@H]1CN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)c2cccc3c2OCO3)C[C@H](C)N1C
• InChI: InChI=1S/C29H33FN6O4/c1-18-15-36(16-19(2)34(18)3)25-12-23(30)22(20-13-31-29(32-14-20)35-7-9-38-10-8-35)11-24(25)33-28(37)21-5-4-6-26-27(21)40-17-39-26/h4-6,11-14,18-19H,7-10,15-17H2,1-3H3,(H,33,37)/t18-,19+
• InChIKey: FAJAAYYRXGYELC-KDURUIRLSA-N
• XLogP: 3.63
• TPSA: 92.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.62
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1,3-benzodioxole-4-carboxamide?

The IUPAC name of N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1,3-benzodioxole-4-carboxamide (CID 138541651) is N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1,3-benzodioxole-4-carboxamide.

What is the SMILES notation for N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1,3-benzodioxole-4-carboxamide?

The canonical SMILES for N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1,3-benzodioxole-4-carboxamide is C[C@@H]1CN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)c2cccc3c2OCO3)C[C@H](C)N1C.

What is the InChIKey of N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1,3-benzodioxole-4-carboxamide?

The InChIKey is FAJAAYYRXGYELC-KDURUIRLSA-N. The full InChI is InChI=1S/C29H33FN6O4/c1-18-15-36(16-19(2)34(18)3)25-12-23(30)22(20-13-31-29(32-14-20)35-7-9-38-10-8-35)11-24(25)33-28(37)21-5-4-6-26-27(21)40-17-39-26/h4-6,11-14,18-19H,7-10,15-17H2,1-3H3,(H,33,37)/t18-,19+.

What are the key properties of N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1,3-benzodioxole-4-carboxamide?

N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1,3-benzodioxole-4-carboxamide has a molecular weight of 548.62 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1,3-benzodioxole-4-carboxamide is sourced from PubChem (CID 138541651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).