6-[(4-ethylpiperazin-1-yl)methyl]-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyridazin-3-amine

C27H32F2N8 — CID 122667313

IUPAC6-[(4-ethylpiperazin-1-yl)methyl]-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyridazin-3-amine
SMILESCCN1CCN(Cc2ccc(Nc3cc(-c4cc(F)c5nc(C)n(C(C)C)c5c4)c(F)cn3)nn2)CC1
InChIInChI=1S/C27H32F2N8/c1-5-35-8-10-36(11-9-35)16-20-6-7-25(34-33-20)32-26-14-21(23(29)15-30-26)19-12-22(28)27-24(13-19)37(17(2)3)18(4)31-27/h6-7,12-15,17H,5,8-11,16H2,1-4H3,(H,30,32,34)
InChIKeyKRQUXKAEWMBCJV-UHFFFAOYSA-N
MW506.61 g/mol
LogP4.94
Rot. Bonds7

About 6-[(4-ethylpiperazin-1-yl)methyl]-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyridazin-3-amine

6-[(4-ethylpiperazin-1-yl)methyl]-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyridazin-3-amine (PubChem CID 122667313) has the molecular formula C27H32F2N8 and a molecular weight of 506.61 g/mol. Its IUPAC name is 6-[(4-ethylpiperazin-1-yl)methyl]-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyridazin-3-amine.

Molecular Properties

Compound Name6-[(4-ethylpiperazin-1-yl)methyl]-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyridazin-3-amine
PubChem CID122667313
Molecular FormulaC27H32F2N8
Molecular Weight506.61 g/mol
Exact Mass506.27
IUPAC Name6-[(4-ethylpiperazin-1-yl)methyl]-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyridazin-3-amine
SMILESCCN1CCN(Cc2ccc(Nc3cc(-c4cc(F)c5nc(C)n(C(C)C)c5c4)c(F)cn3)nn2)CC1
InChIInChI=1S/C27H32F2N8/c1-5-35-8-10-36(11-9-35)16-20-6-7-25(34-33-20)32-26-14-21(23(29)15-30-26)19-12-22(28)27-24(13-19)37(17(2)3)18(4)31-27/h6-7,12-15,17H,5,8-11,16H2,1-4H3,(H,30,32,34)
InChIKeyKRQUXKAEWMBCJV-UHFFFAOYSA-N
XLogP4.94
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.61
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-ethylpiperazin-1-yl)methyl]-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyridazin-3-amine?
The IUPAC name of 6-[(4-ethylpiperazin-1-yl)methyl]-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyridazin-3-amine (CID 122667313) is 6-[(4-ethylpiperazin-1-yl)methyl]-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyridazin-3-amine.
What is the SMILES notation for 6-[(4-ethylpiperazin-1-yl)methyl]-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyridazin-3-amine?
The canonical SMILES for 6-[(4-ethylpiperazin-1-yl)methyl]-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyridazin-3-amine is CCN1CCN(Cc2ccc(Nc3cc(-c4cc(F)c5nc(C)n(C(C)C)c5c4)c(F)cn3)nn2)CC1.
What is the InChIKey of 6-[(4-ethylpiperazin-1-yl)methyl]-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyridazin-3-amine?
The InChIKey is KRQUXKAEWMBCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N8/c1-5-35-8-10-36(11-9-35)16-20-6-7-25(34-33-20)32-26-14-21(23(29)15-30-26)19-12-22(28)27-24(13-19)37(17(2)3)18(4)31-27/h6-7,12-15,17H,5,8-11,16H2,1-4H3,(H,30,32,34).
What are the key properties of 6-[(4-ethylpiperazin-1-yl)methyl]-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyridazin-3-amine?
6-[(4-ethylpiperazin-1-yl)methyl]-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyridazin-3-amine has a molecular weight of 506.61 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-ethylpiperazin-1-yl)methyl]-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyridazin-3-amine is sourced from PubChem (CID 122667313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).