4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-fluoro-4-piperazin-1-ylanilino)-N-methylpyrimidine-5-carboxamide

C25H25F2N7O2 — CID 122520506

IUPAC4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-fluoro-4-piperazin-1-ylanilino)-N-methylpyrimidine-5-carboxamide
SMILESCNC(=O)c1c(Nc2ccc(N3CCNCC3)c(F)c2)ncnc1Oc1ccc2[nH]c(C)cc2c1F
InChIInChI=1S/C25H25F2N7O2/c1-14-11-16-18(32-14)4-6-20(22(16)27)36-25-21(24(35)28-2)23(30-13-31-25)33-15-3-5-19(17(26)12-15)34-9-7-29-8-10-34/h3-6,11-13,29,32H,7-10H2,1-2H3,(H,28,35)(H,30,31,33)
InChIKeyQCDGLOZBRJWUEA-UHFFFAOYSA-N
MW493.52 g/mol
LogP3.85
Rot. Bonds6

About 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-fluoro-4-piperazin-1-ylanilino)-N-methylpyrimidine-5-carboxamide

4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-fluoro-4-piperazin-1-ylanilino)-N-methylpyrimidine-5-carboxamide (PubChem CID 122520506) has the molecular formula C25H25F2N7O2 and a molecular weight of 493.52 g/mol. Its IUPAC name is 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-fluoro-4-piperazin-1-ylanilino)-N-methylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-fluoro-4-piperazin-1-ylanilino)-N-methylpyrimidine-5-carboxamide
PubChem CID122520506
Molecular FormulaC25H25F2N7O2
Molecular Weight493.52 g/mol
Exact Mass493.20
IUPAC Name4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-fluoro-4-piperazin-1-ylanilino)-N-methylpyrimidine-5-carboxamide
SMILESCNC(=O)c1c(Nc2ccc(N3CCNCC3)c(F)c2)ncnc1Oc1ccc2[nH]c(C)cc2c1F
InChIInChI=1S/C25H25F2N7O2/c1-14-11-16-18(32-14)4-6-20(22(16)27)36-25-21(24(35)28-2)23(30-13-31-25)33-15-3-5-19(17(26)12-15)34-9-7-29-8-10-34/h3-6,11-13,29,32H,7-10H2,1-2H3,(H,28,35)(H,30,31,33)
InChIKeyQCDGLOZBRJWUEA-UHFFFAOYSA-N
XLogP3.85
TPSA107.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.52
LogP ≤ 53.85
H-Bond Donors ≤ 54
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]-6-(3-fluoro-4-piperazin-1-ylanilino)-N-methylpyrimidine-5-carboxamide?
The IUPAC name of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-fluoro-4-piperazin-1-ylanilino)-N-methylpyrimidine-5-carboxamide (CID 122520506) is 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-fluoro-4-piperazin-1-ylanilino)-N-methylpyrimidine-5-carboxamide.
What is the SMILES notation for 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-fluoro-4-piperazin-1-ylanilino)-N-methylpyrimidine-5-carboxamide?
The canonical SMILES for 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-fluoro-4-piperazin-1-ylanilino)-N-methylpyrimidine-5-carboxamide is CNC(=O)c1c(Nc2ccc(N3CCNCC3)c(F)c2)ncnc1Oc1ccc2[nH]c(C)cc2c1F.
What is the InChIKey of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-fluoro-4-piperazin-1-ylanilino)-N-methylpyrimidine-5-carboxamide?
The InChIKey is QCDGLOZBRJWUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N7O2/c1-14-11-16-18(32-14)4-6-20(22(16)27)36-25-21(24(35)28-2)23(30-13-31-25)33-15-3-5-19(17(26)12-15)34-9-7-29-8-10-34/h3-6,11-13,29,32H,7-10H2,1-2H3,(H,28,35)(H,30,31,33).
What are the key properties of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-fluoro-4-piperazin-1-ylanilino)-N-methylpyrimidine-5-carboxamide?
4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-fluoro-4-piperazin-1-ylanilino)-N-methylpyrimidine-5-carboxamide has a molecular weight of 493.52 g/mol, XLogP of 3.85, 6 rotatable bonds, 4 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]-6-(3-fluoro-4-piperazin-1-ylanilino)-N-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 122520506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).