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

C29H33FN6O4 — CID 138541769

IUPACN-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1,3-benzodioxole-4-carboxamide
SMILESCC1CN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)c2cccc3c2OCO3)CC(C)N1C
InChIInChI=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)
InChIKeyFAJAAYYRXGYELC-UHFFFAOYSA-N
MW548.62 g/mol
LogP3.63
Rot. Bonds5

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

N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1,3-benzodioxole-4-carboxamide (PubChem CID 138541769) 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-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1,3-benzodioxole-4-carboxamide.

Molecular Properties

Compound NameN-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1,3-benzodioxole-4-carboxamide
PubChem CID138541769
Molecular FormulaC29H33FN6O4
Molecular Weight548.62 g/mol
Exact Mass548.25
IUPAC NameN-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1,3-benzodioxole-4-carboxamide
SMILESCC1CN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)c2cccc3c2OCO3)CC(C)N1C
InChIInChI=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)
InChIKeyFAJAAYYRXGYELC-UHFFFAOYSA-N
XLogP3.63
TPSA92.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.62
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-(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-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1,3-benzodioxole-4-carboxamide (CID 138541769) is N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-(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-(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-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1,3-benzodioxole-4-carboxamide is CC1CN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)c2cccc3c2OCO3)CC(C)N1C.
What is the InChIKey of N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1,3-benzodioxole-4-carboxamide?
The InChIKey is FAJAAYYRXGYELC-UHFFFAOYSA-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).
What are the key properties of N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1,3-benzodioxole-4-carboxamide?
N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-(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-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1,3-benzodioxole-4-carboxamide is sourced from PubChem (CID 138541769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).