4-cyano-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-methoxypyridine-3-carboxamide

C29H33FN8O3 — CID 138542172

IUPAC4-cyano-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-methoxypyridine-3-carboxamide
SMILESCOc1cc(C#N)c(C(=O)Nc2cc(-c3cnc(N4CCOCC4)nc3)c(F)cc2N2CC(C)N(C)C(C)C2)cn1
InChIInChI=1S/C29H33FN8O3/c1-18-16-38(17-19(2)36(18)3)26-11-24(30)22(21-13-33-29(34-14-21)37-5-7-41-8-6-37)10-25(26)35-28(39)23-15-32-27(40-4)9-20(23)12-31/h9-11,13-15,18-19H,5-8,16-17H2,1-4H3,(H,35,39)
InChIKeyVDIMFVDCAXCMDQ-UHFFFAOYSA-N
MW560.63 g/mol
LogP3.18
Rot. Bonds6

About 4-cyano-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-methoxypyridine-3-carboxamide

4-cyano-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-methoxypyridine-3-carboxamide (PubChem CID 138542172) has the molecular formula C29H33FN8O3 and a molecular weight of 560.63 g/mol. Its IUPAC name is 4-cyano-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-methoxypyridine-3-carboxamide.

Molecular Properties

Compound Name4-cyano-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-methoxypyridine-3-carboxamide
PubChem CID138542172
Molecular FormulaC29H33FN8O3
Molecular Weight560.63 g/mol
Exact Mass560.27
IUPAC Name4-cyano-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-methoxypyridine-3-carboxamide
SMILESCOc1cc(C#N)c(C(=O)Nc2cc(-c3cnc(N4CCOCC4)nc3)c(F)cc2N2CC(C)N(C)C(C)C2)cn1
InChIInChI=1S/C29H33FN8O3/c1-18-16-38(17-19(2)36(18)3)26-11-24(30)22(21-13-33-29(34-14-21)37-5-7-41-8-6-37)10-25(26)35-28(39)23-15-32-27(40-4)9-20(23)12-31/h9-11,13-15,18-19H,5-8,16-17H2,1-4H3,(H,35,39)
InChIKeyVDIMFVDCAXCMDQ-UHFFFAOYSA-N
XLogP3.18
TPSA119.74 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.63
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 4-cyano-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-methoxypyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-methoxypyridine-3-carboxamide?
The IUPAC name of 4-cyano-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-methoxypyridine-3-carboxamide (CID 138542172) is 4-cyano-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-methoxypyridine-3-carboxamide.
What is the SMILES notation for 4-cyano-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-methoxypyridine-3-carboxamide?
The canonical SMILES for 4-cyano-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-methoxypyridine-3-carboxamide is COc1cc(C#N)c(C(=O)Nc2cc(-c3cnc(N4CCOCC4)nc3)c(F)cc2N2CC(C)N(C)C(C)C2)cn1.
What is the InChIKey of 4-cyano-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-methoxypyridine-3-carboxamide?
The InChIKey is VDIMFVDCAXCMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN8O3/c1-18-16-38(17-19(2)36(18)3)26-11-24(30)22(21-13-33-29(34-14-21)37-5-7-41-8-6-37)10-25(26)35-28(39)23-15-32-27(40-4)9-20(23)12-31/h9-11,13-15,18-19H,5-8,16-17H2,1-4H3,(H,35,39).
What are the key properties of 4-cyano-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-methoxypyridine-3-carboxamide?
4-cyano-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-methoxypyridine-3-carboxamide has a molecular weight of 560.63 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-methoxypyridine-3-carboxamide is sourced from PubChem (CID 138542172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).