4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide

C27H27F4N7O2 — CID 122520580

IUPAC4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
SMILESCNC(=O)c1c(Nc2ccc(N3CCN(C)CC3)c(C(F)(F)F)c2)ncnc1Oc1ccc2[nH]c(C)cc2c1F
InChIInChI=1S/C27H27F4N7O2/c1-15-12-17-19(35-15)5-7-21(23(17)28)40-26-22(25(39)32-2)24(33-14-34-26)36-16-4-6-20(18(13-16)27(29,30)31)38-10-8-37(3)9-11-38/h4-7,12-14,35H,8-11H2,1-3H3,(H,32,39)(H,33,34,36)
InChIKeyACOXJYWPKXEZTF-UHFFFAOYSA-N
MW557.55 g/mol
LogP5.07
Rot. Bonds6

About 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide

4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide (PubChem CID 122520580) has the molecular formula C27H27F4N7O2 and a molecular weight of 557.55 g/mol. Its IUPAC name is 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)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)-3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
PubChem CID122520580
Molecular FormulaC27H27F4N7O2
Molecular Weight557.55 g/mol
Exact Mass557.22
IUPAC Name4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
SMILESCNC(=O)c1c(Nc2ccc(N3CCN(C)CC3)c(C(F)(F)F)c2)ncnc1Oc1ccc2[nH]c(C)cc2c1F
InChIInChI=1S/C27H27F4N7O2/c1-15-12-17-19(35-15)5-7-21(23(17)28)40-26-22(25(39)32-2)24(33-14-34-26)36-16-4-6-20(18(13-16)27(29,30)31)38-10-8-37(3)9-11-38/h4-7,12-14,35H,8-11H2,1-3H3,(H,32,39)(H,33,34,36)
InChIKeyACOXJYWPKXEZTF-UHFFFAOYSA-N
XLogP5.07
TPSA98.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.55
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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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)-3-(trifluoromethyl)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)-3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide (CID 122520580) is 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)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)-3-(trifluoromethyl)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)-3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide is CNC(=O)c1c(Nc2ccc(N3CCN(C)CC3)c(C(F)(F)F)c2)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)-3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide?
The InChIKey is ACOXJYWPKXEZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F4N7O2/c1-15-12-17-19(35-15)5-7-21(23(17)28)40-26-22(25(39)32-2)24(33-14-34-26)36-16-4-6-20(18(13-16)27(29,30)31)38-10-8-37(3)9-11-38/h4-7,12-14,35H,8-11H2,1-3H3,(H,32,39)(H,33,34,36).
What are the key properties of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide?
4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide has a molecular weight of 557.55 g/mol, XLogP of 5.07, 6 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)-3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 122520580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).