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

C27H30FN7O2 — CID 122520532

IUPAC4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidine-5-carboxamide
SMILESCNC(=O)c1c(Nc2ccc(CN3CCN(C)CC3)cc2)ncnc1Oc1ccc2[nH]c(C)cc2c1F
InChIInChI=1S/C27H30FN7O2/c1-17-14-20-21(32-17)8-9-22(24(20)28)37-27-23(26(36)29-2)25(30-16-31-27)33-19-6-4-18(5-7-19)15-35-12-10-34(3)11-13-35/h4-9,14,16,32H,10-13,15H2,1-3H3,(H,29,36)(H,30,31,33)
InChIKeyROJUQEYTBUGDRD-UHFFFAOYSA-N
MW503.58 g/mol
LogP4.05
Rot. Bonds7

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

4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidine-5-carboxamide (PubChem CID 122520532) has the molecular formula C27H30FN7O2 and a molecular weight of 503.58 g/mol. Its IUPAC name is 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidine-5-carboxamide
PubChem CID122520532
Molecular FormulaC27H30FN7O2
Molecular Weight503.58 g/mol
Exact Mass503.24
IUPAC Name4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidine-5-carboxamide
SMILESCNC(=O)c1c(Nc2ccc(CN3CCN(C)CC3)cc2)ncnc1Oc1ccc2[nH]c(C)cc2c1F
InChIInChI=1S/C27H30FN7O2/c1-17-14-20-21(32-17)8-9-22(24(20)28)37-27-23(26(36)29-2)25(30-16-31-27)33-19-6-4-18(5-7-19)15-35-12-10-34(3)11-13-35/h4-9,14,16,32H,10-13,15H2,1-3H3,(H,29,36)(H,30,31,33)
InChIKeyROJUQEYTBUGDRD-UHFFFAOYSA-N
XLogP4.05
TPSA98.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidine-5-carboxamide?
The IUPAC name of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidine-5-carboxamide (CID 122520532) is 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidine-5-carboxamide is CNC(=O)c1c(Nc2ccc(CN3CCN(C)CC3)cc2)ncnc1Oc1ccc2[nH]c(C)cc2c1F.
What is the InChIKey of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidine-5-carboxamide?
The InChIKey is ROJUQEYTBUGDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN7O2/c1-17-14-20-21(32-17)8-9-22(24(20)28)37-27-23(26(36)29-2)25(30-16-31-27)33-19-6-4-18(5-7-19)15-35-12-10-34(3)11-13-35/h4-9,14,16,32H,10-13,15H2,1-3H3,(H,29,36)(H,30,31,33).
What are the key properties of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidine-5-carboxamide?
4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidine-5-carboxamide has a molecular weight of 503.58 g/mol, XLogP of 4.05, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 122520532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).