N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoro-1-[2-[4-[6-[[5-fluoro-4-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]ethyl]-4-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-1-ium-2-amine

C₅₇H₆₄F₂N₁₃+ — CID 147845955

About N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoro-1-[2-[4-[6-[[5-fluoro-4-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]ethyl]-4-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-1-ium-2-amine

N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoro-1-[2-[4-[6-[[5-fluoro-4-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]ethyl]-4-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-1-ium-2-amine (PubChem CID 147845955) has the molecular formula C₅₇H₆₄F₂N₁₃+ and a molecular weight of 969.23 g/mol. Its IUPAC name is N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoro-1-[2-[4-[6-[[5-fluoro-4-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]ethyl]-4-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-1-ium-2-amine.

Molecular Properties

• Compound Name: N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoro-1-[2-[4-[6-[[5-fluoro-4-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]ethyl]-4-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-1-ium-2-amine
• PubChem CID: 147845955
• Molecular Formula: C₅₇H₆₄F₂N₁₃+
• Molecular Weight: 969.23 g/mol
• Exact Mass: 968.54
• IUPAC Name: N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoro-1-[2-[4-[6-[[5-fluoro-4-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]ethyl]-4-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-1-ium-2-amine
• SMILES: CCN1CCN(c2ccc(Nc3nc(-c4ccc5c(c4)C4(CCCC4)C(C)=N5)c(F)c[n+]3CCN3CCC(c4ccc(Nc5ncc(F)c(-c6ccc7c(c6)C6(CCCC6)C(C)=N7)n5)nc4)CC3)nc2)CC1
• InChI: InChI=1S/C57H63F2N13/c1-4-69-25-28-71(29-26-69)43-12-16-51(61-34-43)66-55-68-53(41-10-14-49-45(32-41)57(38(3)64-49)21-7-8-22-57)47(59)36-72(55)30-27-70-23-17-39(18-24-70)42-11-15-50(60-33-42)65-54-62-35-46(58)52(67-54)40-9-13-48-44(31-40)56(37(2)63-48)19-5-6-20-56/h9-16,31-36,39H,4-8,17-30H2,1-3H3,(H,60,62,65,67)/p+1
• InChIKey: UATIQZBRFXJLCV-UHFFFAOYSA-O
• XLogP: 10.91
• TPSA: 126.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	969.23
LogP ≤ 5	10.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoro-1-[2-[4-[6-[[5-fluoro-4-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]ethyl]-4-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-1-ium-2-amine?

The IUPAC name of N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoro-1-[2-[4-[6-[[5-fluoro-4-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]ethyl]-4-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-1-ium-2-amine (CID 147845955) is N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoro-1-[2-[4-[6-[[5-fluoro-4-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]ethyl]-4-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-1-ium-2-amine.

What is the SMILES notation for N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoro-1-[2-[4-[6-[[5-fluoro-4-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]ethyl]-4-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-1-ium-2-amine?

The canonical SMILES for N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoro-1-[2-[4-[6-[[5-fluoro-4-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]ethyl]-4-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-1-ium-2-amine is CCN1CCN(c2ccc(Nc3nc(-c4ccc5c(c4)C4(CCCC4)C(C)=N5)c(F)c[n+]3CCN3CCC(c4ccc(Nc5ncc(F)c(-c6ccc7c(c6)C6(CCCC6)C(C)=N7)n5)nc4)CC3)nc2)CC1.

What is the InChIKey of N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoro-1-[2-[4-[6-[[5-fluoro-4-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]ethyl]-4-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-1-ium-2-amine?

The InChIKey is UATIQZBRFXJLCV-UHFFFAOYSA-O. The full InChI is InChI=1S/C57H63F2N13/c1-4-69-25-28-71(29-26-69)43-12-16-51(61-34-43)66-55-68-53(41-10-14-49-45(32-41)57(38(3)64-49)21-7-8-22-57)47(59)36-72(55)30-27-70-23-17-39(18-24-70)42-11-15-50(60-33-42)65-54-62-35-46(58)52(67-54)40-9-13-48-44(31-40)56(37(2)63-48)19-5-6-20-56/h9-16,31-36,39H,4-8,17-30H2,1-3H3,(H,60,62,65,67)/p+1.

What are the key properties of N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoro-1-[2-[4-[6-[[5-fluoro-4-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]ethyl]-4-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-1-ium-2-amine?

N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoro-1-[2-[4-[6-[[5-fluoro-4-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]ethyl]-4-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-1-ium-2-amine has a molecular weight of 969.23 g/mol, XLogP of 10.91, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoro-1-[2-[4-[6-[[5-fluoro-4-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]ethyl]-4-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-1-ium-2-amine is sourced from PubChem (CID 147845955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 147845955 — identifiers, structure, computed properties (public domain)

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