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

C27H28FN7O3 — CID 122520585

IUPAC4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidine-5-carboxamide
SMILESCNC(=O)c1c(Nc2ccc(C(=O)N3CCN(C)CC3)cc2)ncnc1Oc1ccc2[nH]c(C)cc2c1F
InChIInChI=1S/C27H28FN7O3/c1-16-14-19-20(32-16)8-9-21(23(19)28)38-26-22(25(36)29-2)24(30-15-31-26)33-18-6-4-17(5-7-18)27(37)35-12-10-34(3)11-13-35/h4-9,14-15,32H,10-13H2,1-3H3,(H,29,36)(H,30,31,33)
InChIKeySNRXWTOSIZXFLY-UHFFFAOYSA-N
MW517.57 g/mol
LogP3.69
Rot. Bonds6

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

4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidine-5-carboxamide (PubChem CID 122520585) has the molecular formula C27H28FN7O3 and a molecular weight of 517.57 g/mol. Its IUPAC name is 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidine-5-carboxamide
PubChem CID122520585
Molecular FormulaC27H28FN7O3
Molecular Weight517.57 g/mol
Exact Mass517.22
IUPAC Name4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidine-5-carboxamide
SMILESCNC(=O)c1c(Nc2ccc(C(=O)N3CCN(C)CC3)cc2)ncnc1Oc1ccc2[nH]c(C)cc2c1F
InChIInChI=1S/C27H28FN7O3/c1-16-14-19-20(32-16)8-9-21(23(19)28)38-26-22(25(36)29-2)24(30-15-31-26)33-18-6-4-17(5-7-18)27(37)35-12-10-34(3)11-13-35/h4-9,14-15,32H,10-13H2,1-3H3,(H,29,36)(H,30,31,33)
InChIKeySNRXWTOSIZXFLY-UHFFFAOYSA-N
XLogP3.69
TPSA115.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.57
LogP ≤ 53.69
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-methylpiperazine-1-carbonyl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidine-5-carboxamide (CID 122520585) is 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[4-(4-methylpiperazine-1-carbonyl)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-methylpiperazine-1-carbonyl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidine-5-carboxamide is CNC(=O)c1c(Nc2ccc(C(=O)N3CCN(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-methylpiperazine-1-carbonyl)anilino]pyrimidine-5-carboxamide?
The InChIKey is SNRXWTOSIZXFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN7O3/c1-16-14-19-20(32-16)8-9-21(23(19)28)38-26-22(25(36)29-2)24(30-15-31-26)33-18-6-4-17(5-7-18)27(37)35-12-10-34(3)11-13-35/h4-9,14-15,32H,10-13H2,1-3H3,(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-methylpiperazine-1-carbonyl)anilino]pyrimidine-5-carboxamide?
4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidine-5-carboxamide has a molecular weight of 517.57 g/mol, XLogP of 3.69, 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-methylpiperazine-1-carbonyl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 122520585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).