1-[2-[3-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-5-methoxyindole-3-carboxamide

C26H28FN7O2 — CID 139408180

IUPAC1-[2-[3-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-5-methoxyindole-3-carboxamide
SMILESCCN1CCN(c2cccc(Nc3ncc(F)c(-n4cc(C(N)=O)c5cc(OC)ccc54)n3)c2)CC1
InChIInChI=1S/C26H28FN7O2/c1-3-32-9-11-33(12-10-32)18-6-4-5-17(13-18)30-26-29-15-22(27)25(31-26)34-16-21(24(28)35)20-14-19(36-2)7-8-23(20)34/h4-8,13-16H,3,9-12H2,1-2H3,(H2,28,35)(H,29,30,31)
InChIKeyQLDUBORQDKCDRV-UHFFFAOYSA-N
MW489.56 g/mol
LogP3.55
Rot. Bonds7

About 1-[2-[3-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-5-methoxyindole-3-carboxamide

1-[2-[3-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-5-methoxyindole-3-carboxamide (PubChem CID 139408180) has the molecular formula C26H28FN7O2 and a molecular weight of 489.56 g/mol. Its IUPAC name is 1-[2-[3-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-5-methoxyindole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[3-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-5-methoxyindole-3-carboxamide
PubChem CID139408180
Molecular FormulaC26H28FN7O2
Molecular Weight489.56 g/mol
Exact Mass489.23
IUPAC Name1-[2-[3-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-5-methoxyindole-3-carboxamide
SMILESCCN1CCN(c2cccc(Nc3ncc(F)c(-n4cc(C(N)=O)c5cc(OC)ccc54)n3)c2)CC1
InChIInChI=1S/C26H28FN7O2/c1-3-32-9-11-33(12-10-32)18-6-4-5-17(13-18)30-26-29-15-22(27)25(31-26)34-16-21(24(28)35)20-14-19(36-2)7-8-23(20)34/h4-8,13-16H,3,9-12H2,1-2H3,(H2,28,35)(H,29,30,31)
InChIKeyQLDUBORQDKCDRV-UHFFFAOYSA-N
XLogP3.55
TPSA101.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.56
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-5-methoxyindole-3-carboxamide?
The IUPAC name of 1-[2-[3-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-5-methoxyindole-3-carboxamide (CID 139408180) is 1-[2-[3-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-5-methoxyindole-3-carboxamide.
What is the SMILES notation for 1-[2-[3-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-5-methoxyindole-3-carboxamide?
The canonical SMILES for 1-[2-[3-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-5-methoxyindole-3-carboxamide is CCN1CCN(c2cccc(Nc3ncc(F)c(-n4cc(C(N)=O)c5cc(OC)ccc54)n3)c2)CC1.
What is the InChIKey of 1-[2-[3-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-5-methoxyindole-3-carboxamide?
The InChIKey is QLDUBORQDKCDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN7O2/c1-3-32-9-11-33(12-10-32)18-6-4-5-17(13-18)30-26-29-15-22(27)25(31-26)34-16-21(24(28)35)20-14-19(36-2)7-8-23(20)34/h4-8,13-16H,3,9-12H2,1-2H3,(H2,28,35)(H,29,30,31).
What are the key properties of 1-[2-[3-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-5-methoxyindole-3-carboxamide?
1-[2-[3-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-5-methoxyindole-3-carboxamide has a molecular weight of 489.56 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-5-methoxyindole-3-carboxamide is sourced from PubChem (CID 139408180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).