4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(2E)-2-(4-methylpiperazin-1-yl)penta-2,4-dienyl]pyrimidine-5-carboxamide

C24H26F2N6O2 — CID 122520906

IUPAC4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(2E)-2-(4-methylpiperazin-1-yl)penta-2,4-dienyl]pyrimidine-5-carboxamide
SMILESC=C/C=C(\Cc1ncnc(Oc2cc(F)c3[nH]c(C)cc3c2F)c1C(N)=O)N1CCN(C)CC1
InChIInChI=1S/C24H26F2N6O2/c1-4-5-15(32-8-6-31(3)7-9-32)11-18-20(23(27)33)24(29-13-28-18)34-19-12-17(25)22-16(21(19)26)10-14(2)30-22/h4-5,10,12-13,30H,1,6-9,11H2,2-3H3,(H2,27,33)/b15-5+
InChIKeyZAGBJDZMWHBBLS-PJQLUOCWSA-N
MW468.51 g/mol
LogP3.30
Rot. Bonds7

About 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(2E)-2-(4-methylpiperazin-1-yl)penta-2,4-dienyl]pyrimidine-5-carboxamide

4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(2E)-2-(4-methylpiperazin-1-yl)penta-2,4-dienyl]pyrimidine-5-carboxamide (PubChem CID 122520906) has the molecular formula C24H26F2N6O2 and a molecular weight of 468.51 g/mol. Its IUPAC name is 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(2E)-2-(4-methylpiperazin-1-yl)penta-2,4-dienyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(2E)-2-(4-methylpiperazin-1-yl)penta-2,4-dienyl]pyrimidine-5-carboxamide
PubChem CID122520906
Molecular FormulaC24H26F2N6O2
Molecular Weight468.51 g/mol
Exact Mass468.21
IUPAC Name4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(2E)-2-(4-methylpiperazin-1-yl)penta-2,4-dienyl]pyrimidine-5-carboxamide
SMILESC=C/C=C(\Cc1ncnc(Oc2cc(F)c3[nH]c(C)cc3c2F)c1C(N)=O)N1CCN(C)CC1
InChIInChI=1S/C24H26F2N6O2/c1-4-5-15(32-8-6-31(3)7-9-32)11-18-20(23(27)33)24(29-13-28-18)34-19-12-17(25)22-16(21(19)26)10-14(2)30-22/h4-5,10,12-13,30H,1,6-9,11H2,2-3H3,(H2,27,33)/b15-5+
InChIKeyZAGBJDZMWHBBLS-PJQLUOCWSA-N
XLogP3.30
TPSA100.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(2E)-2-(4-methylpiperazin-1-yl)penta-2,4-dienyl]pyrimidine-5-carboxamide?
The IUPAC name of 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(2E)-2-(4-methylpiperazin-1-yl)penta-2,4-dienyl]pyrimidine-5-carboxamide (CID 122520906) is 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(2E)-2-(4-methylpiperazin-1-yl)penta-2,4-dienyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(2E)-2-(4-methylpiperazin-1-yl)penta-2,4-dienyl]pyrimidine-5-carboxamide?
The canonical SMILES for 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(2E)-2-(4-methylpiperazin-1-yl)penta-2,4-dienyl]pyrimidine-5-carboxamide is C=C/C=C(\Cc1ncnc(Oc2cc(F)c3[nH]c(C)cc3c2F)c1C(N)=O)N1CCN(C)CC1.
What is the InChIKey of 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(2E)-2-(4-methylpiperazin-1-yl)penta-2,4-dienyl]pyrimidine-5-carboxamide?
The InChIKey is ZAGBJDZMWHBBLS-PJQLUOCWSA-N. The full InChI is InChI=1S/C24H26F2N6O2/c1-4-5-15(32-8-6-31(3)7-9-32)11-18-20(23(27)33)24(29-13-28-18)34-19-12-17(25)22-16(21(19)26)10-14(2)30-22/h4-5,10,12-13,30H,1,6-9,11H2,2-3H3,(H2,27,33)/b15-5+.
What are the key properties of 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(2E)-2-(4-methylpiperazin-1-yl)penta-2,4-dienyl]pyrimidine-5-carboxamide?
4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(2E)-2-(4-methylpiperazin-1-yl)penta-2,4-dienyl]pyrimidine-5-carboxamide has a molecular weight of 468.51 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(2E)-2-(4-methylpiperazin-1-yl)penta-2,4-dienyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 122520906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).