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

C28H32FN7O3 — CID 139408400

IUPAC1-[2-[3-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-5-(2-methoxyethoxy)indole-3-carboxamide
SMILESCCN1CCN(c2cccc(Nc3ncc(F)c(-n4cc(C(N)=O)c5cc(OCCOC)ccc54)n3)c2)CC1
InChIInChI=1S/C28H32FN7O3/c1-3-34-9-11-35(12-10-34)20-6-4-5-19(15-20)32-28-31-17-24(29)27(33-28)36-18-23(26(30)37)22-16-21(7-8-25(22)36)39-14-13-38-2/h4-8,15-18H,3,9-14H2,1-2H3,(H2,30,37)(H,31,32,33)
InChIKeyGRIRUYUOZIQMNS-UHFFFAOYSA-N
MW533.61 g/mol
LogP3.57
Rot. Bonds10

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

1-[2-[3-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-5-(2-methoxyethoxy)indole-3-carboxamide (PubChem CID 139408400) has the molecular formula C28H32FN7O3 and a molecular weight of 533.61 g/mol. Its IUPAC name is 1-[2-[3-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-5-(2-methoxyethoxy)indole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[3-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-5-(2-methoxyethoxy)indole-3-carboxamide
PubChem CID139408400
Molecular FormulaC28H32FN7O3
Molecular Weight533.61 g/mol
Exact Mass533.26
IUPAC Name1-[2-[3-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-5-(2-methoxyethoxy)indole-3-carboxamide
SMILESCCN1CCN(c2cccc(Nc3ncc(F)c(-n4cc(C(N)=O)c5cc(OCCOC)ccc54)n3)c2)CC1
InChIInChI=1S/C28H32FN7O3/c1-3-34-9-11-35(12-10-34)20-6-4-5-19(15-20)32-28-31-17-24(29)27(33-28)36-18-23(26(30)37)22-16-21(7-8-25(22)36)39-14-13-38-2/h4-8,15-18H,3,9-14H2,1-2H3,(H2,30,37)(H,31,32,33)
InChIKeyGRIRUYUOZIQMNS-UHFFFAOYSA-N
XLogP3.57
TPSA110.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.61
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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-(2-methoxyethoxy)indole-3-carboxamide?
The IUPAC name of 1-[2-[3-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-5-(2-methoxyethoxy)indole-3-carboxamide (CID 139408400) is 1-[2-[3-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-5-(2-methoxyethoxy)indole-3-carboxamide.
What is the SMILES notation for 1-[2-[3-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-5-(2-methoxyethoxy)indole-3-carboxamide?
The canonical SMILES for 1-[2-[3-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-5-(2-methoxyethoxy)indole-3-carboxamide is CCN1CCN(c2cccc(Nc3ncc(F)c(-n4cc(C(N)=O)c5cc(OCCOC)ccc54)n3)c2)CC1.
What is the InChIKey of 1-[2-[3-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-5-(2-methoxyethoxy)indole-3-carboxamide?
The InChIKey is GRIRUYUOZIQMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN7O3/c1-3-34-9-11-35(12-10-34)20-6-4-5-19(15-20)32-28-31-17-24(29)27(33-28)36-18-23(26(30)37)22-16-21(7-8-25(22)36)39-14-13-38-2/h4-8,15-18H,3,9-14H2,1-2H3,(H2,30,37)(H,31,32,33).
What are the key properties of 1-[2-[3-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-5-(2-methoxyethoxy)indole-3-carboxamide?
1-[2-[3-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-5-(2-methoxyethoxy)indole-3-carboxamide has a molecular weight of 533.61 g/mol, XLogP of 3.57, 10 rotatable bonds, 2 hydrogen bond donors, and 9 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-(2-methoxyethoxy)indole-3-carboxamide is sourced from PubChem (CID 139408400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).