4-[4-[(4-ethylpiperazin-1-yl)methyl]anilino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidine-5-carboxamide

C28H32FN7O2 — CID 122520523

IUPAC4-[4-[(4-ethylpiperazin-1-yl)methyl]anilino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidine-5-carboxamide
SMILESCCN1CCN(Cc2ccc(Nc3ncnc(Oc4ccc5[nH]c(C)cc5c4F)c3C(=O)NC)cc2)CC1
InChIInChI=1S/C28H32FN7O2/c1-4-35-11-13-36(14-12-35)16-19-5-7-20(8-6-19)34-26-24(27(37)30-3)28(32-17-31-26)38-23-10-9-22-21(25(23)29)15-18(2)33-22/h5-10,15,17,33H,4,11-14,16H2,1-3H3,(H,30,37)(H,31,32,34)
InChIKeyXIDDHHDTISKZSS-UHFFFAOYSA-N
MW517.61 g/mol
LogP4.44
Rot. Bonds8

About 4-[4-[(4-ethylpiperazin-1-yl)methyl]anilino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidine-5-carboxamide

4-[4-[(4-ethylpiperazin-1-yl)methyl]anilino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidine-5-carboxamide (PubChem CID 122520523) has the molecular formula C28H32FN7O2 and a molecular weight of 517.61 g/mol. Its IUPAC name is 4-[4-[(4-ethylpiperazin-1-yl)methyl]anilino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[4-[(4-ethylpiperazin-1-yl)methyl]anilino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidine-5-carboxamide
PubChem CID122520523
Molecular FormulaC28H32FN7O2
Molecular Weight517.61 g/mol
Exact Mass517.26
IUPAC Name4-[4-[(4-ethylpiperazin-1-yl)methyl]anilino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidine-5-carboxamide
SMILESCCN1CCN(Cc2ccc(Nc3ncnc(Oc4ccc5[nH]c(C)cc5c4F)c3C(=O)NC)cc2)CC1
InChIInChI=1S/C28H32FN7O2/c1-4-35-11-13-36(14-12-35)16-19-5-7-20(8-6-19)34-26-24(27(37)30-3)28(32-17-31-26)38-23-10-9-22-21(25(23)29)15-18(2)33-22/h5-10,15,17,33H,4,11-14,16H2,1-3H3,(H,30,37)(H,31,32,34)
InChIKeyXIDDHHDTISKZSS-UHFFFAOYSA-N
XLogP4.44
TPSA98.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.61
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-ethylpiperazin-1-yl)methyl]anilino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidine-5-carboxamide?
The IUPAC name of 4-[4-[(4-ethylpiperazin-1-yl)methyl]anilino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidine-5-carboxamide (CID 122520523) is 4-[4-[(4-ethylpiperazin-1-yl)methyl]anilino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidine-5-carboxamide.
What is the SMILES notation for 4-[4-[(4-ethylpiperazin-1-yl)methyl]anilino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidine-5-carboxamide?
The canonical SMILES for 4-[4-[(4-ethylpiperazin-1-yl)methyl]anilino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidine-5-carboxamide is CCN1CCN(Cc2ccc(Nc3ncnc(Oc4ccc5[nH]c(C)cc5c4F)c3C(=O)NC)cc2)CC1.
What is the InChIKey of 4-[4-[(4-ethylpiperazin-1-yl)methyl]anilino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidine-5-carboxamide?
The InChIKey is XIDDHHDTISKZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN7O2/c1-4-35-11-13-36(14-12-35)16-19-5-7-20(8-6-19)34-26-24(27(37)30-3)28(32-17-31-26)38-23-10-9-22-21(25(23)29)15-18(2)33-22/h5-10,15,17,33H,4,11-14,16H2,1-3H3,(H,30,37)(H,31,32,34).
What are the key properties of 4-[4-[(4-ethylpiperazin-1-yl)methyl]anilino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidine-5-carboxamide?
4-[4-[(4-ethylpiperazin-1-yl)methyl]anilino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidine-5-carboxamide has a molecular weight of 517.61 g/mol, XLogP of 4.44, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-ethylpiperazin-1-yl)methyl]anilino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 122520523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).