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

C28H29F4N7O2 — CID 122520587

IUPAC4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
SMILESCNC(=O)c1c(Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)ncnc1Oc1ccc2[nH]c(C)cc2c1F
InChIInChI=1S/C28H29F4N7O2/c1-16-12-19-21(36-16)6-7-22(24(19)29)41-27-23(26(40)33-2)25(34-15-35-27)37-18-5-4-17(20(13-18)28(30,31)32)14-39-10-8-38(3)9-11-39/h4-7,12-13,15,36H,8-11,14H2,1-3H3,(H,33,40)(H,34,35,37)
InChIKeyKWICKXSAGUUHLQ-UHFFFAOYSA-N
MW571.58 g/mol
LogP5.07
Rot. Bonds7

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

4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide (PubChem CID 122520587) has the molecular formula C28H29F4N7O2 and a molecular weight of 571.58 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]-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)methyl]-3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
PubChem CID122520587
Molecular FormulaC28H29F4N7O2
Molecular Weight571.58 g/mol
Exact Mass571.23
IUPAC Name4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
SMILESCNC(=O)c1c(Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)ncnc1Oc1ccc2[nH]c(C)cc2c1F
InChIInChI=1S/C28H29F4N7O2/c1-16-12-19-21(36-16)6-7-22(24(19)29)41-27-23(26(40)33-2)25(34-15-35-27)37-18-5-4-17(20(13-18)28(30,31)32)14-39-10-8-38(3)9-11-39/h4-7,12-13,15,36H,8-11,14H2,1-3H3,(H,33,40)(H,34,35,37)
InChIKeyKWICKXSAGUUHLQ-UHFFFAOYSA-N
XLogP5.07
TPSA98.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.58
LogP ≤ 55.07
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]-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)methyl]-3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide (CID 122520587) is 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[4-[(4-methylpiperazin-1-yl)methyl]-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)methyl]-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)methyl]-3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide is CNC(=O)c1c(Nc2ccc(CN3CCN(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)methyl]-3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide?
The InChIKey is KWICKXSAGUUHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F4N7O2/c1-16-12-19-21(36-16)6-7-22(24(19)29)41-27-23(26(40)33-2)25(34-15-35-27)37-18-5-4-17(20(13-18)28(30,31)32)14-39-10-8-38(3)9-11-39/h4-7,12-13,15,36H,8-11,14H2,1-3H3,(H,33,40)(H,34,35,37).
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]-3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide?
4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide has a molecular weight of 571.58 g/mol, XLogP of 5.07, 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]-3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 122520587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).