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

C₃₁H₃₇FN₈O₃ — CID 139391240

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

1-[2-[3-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-5-(2-morpholin-4-ylethoxy)indole-3-carboxamide (PubChem CID 139391240) has the molecular formula C₃₁H₃₇FN₈O₃ and a molecular weight of 588.69 g/mol. Its IUPAC name is 1-[2-[3-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-5-(2-morpholin-4-ylethoxy)indole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[3-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-5-(2-morpholin-4-ylethoxy)indole-3-carboxamide
• PubChem CID: 139391240
• Molecular Formula: C₃₁H₃₇FN₈O₃
• Molecular Weight: 588.69 g/mol
• Exact Mass: 588.30
• IUPAC Name: 1-[2-[3-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-5-(2-morpholin-4-ylethoxy)indole-3-carboxamide
• SMILES: CCN1CCN(c2cccc(Nc3ncc(F)c(-n4cc(C(N)=O)c5cc(OCCN6CCOCC6)ccc54)n3)c2)CC1
• InChI: InChI=1S/C31H37FN8O3/c1-2-37-8-10-39(11-9-37)23-5-3-4-22(18-23)35-31-34-20-27(32)30(36-31)40-21-26(29(33)41)25-19-24(6-7-28(25)40)43-17-14-38-12-15-42-16-13-38/h3-7,18-21H,2,8-17H2,1H3,(H2,33,41)(H,34,35,36)
• InChIKey: YZWYLTGUPOMNJP-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 114.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.69
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-5-(2-morpholin-4-ylethoxy)indole-3-carboxamide?

The IUPAC name of 1-[2-[3-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-5-(2-morpholin-4-ylethoxy)indole-3-carboxamide (CID 139391240) is 1-[2-[3-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-5-(2-morpholin-4-ylethoxy)indole-3-carboxamide.

What is the SMILES notation for 1-[2-[3-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-5-(2-morpholin-4-ylethoxy)indole-3-carboxamide?

The canonical SMILES for 1-[2-[3-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-5-(2-morpholin-4-ylethoxy)indole-3-carboxamide is CCN1CCN(c2cccc(Nc3ncc(F)c(-n4cc(C(N)=O)c5cc(OCCN6CCOCC6)ccc54)n3)c2)CC1.

What is the InChIKey of 1-[2-[3-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-5-(2-morpholin-4-ylethoxy)indole-3-carboxamide?

The InChIKey is YZWYLTGUPOMNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN8O3/c1-2-37-8-10-39(11-9-37)23-5-3-4-22(18-23)35-31-34-20-27(32)30(36-31)40-21-26(29(33)41)25-19-24(6-7-28(25)40)43-17-14-38-12-15-42-16-13-38/h3-7,18-21H,2,8-17H2,1H3,(H2,33,41)(H,34,35,36).

What are the key properties of 1-[2-[3-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-5-(2-morpholin-4-ylethoxy)indole-3-carboxamide?

1-[2-[3-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-5-(2-morpholin-4-ylethoxy)indole-3-carboxamide has a molecular weight of 588.69 g/mol, XLogP of 3.26, 10 rotatable bonds, 2 hydrogen bond donors, and 10 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-morpholin-4-ylethoxy)indole-3-carboxamide is sourced from PubChem (CID 139391240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139391240 — identifiers, structure, computed properties (public domain)

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