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

C27H33FN8 — CID 122667312

IUPAC6-[(4-ethylpiperazin-1-yl)methyl]-N-[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)ccn3)nn2)CC1
InChIInChI=1S/C27H33FN8/c1-5-34-10-12-35(13-11-34)17-22-6-7-25(33-32-22)31-26-16-20(8-9-29-26)21-14-23(28)27-24(15-21)36(18(2)3)19(4)30-27/h6-9,14-16,18H,5,10-13,17H2,1-4H3,(H,29,31,33)
InChIKeyYMOIBDPPXWKGFR-UHFFFAOYSA-N
MW488.62 g/mol
LogP4.80
Rot. Bonds7

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

6-[(4-ethylpiperazin-1-yl)methyl]-N-[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyridazin-3-amine (PubChem CID 122667312) has the molecular formula C27H33FN8 and a molecular weight of 488.62 g/mol. Its IUPAC name is 6-[(4-ethylpiperazin-1-yl)methyl]-N-[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-[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyridazin-3-amine
PubChem CID122667312
Molecular FormulaC27H33FN8
Molecular Weight488.62 g/mol
Exact Mass488.28
IUPAC Name6-[(4-ethylpiperazin-1-yl)methyl]-N-[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)ccn3)nn2)CC1
InChIInChI=1S/C27H33FN8/c1-5-34-10-12-35(13-11-34)17-22-6-7-25(33-32-22)31-26-16-20(8-9-29-26)21-14-23(28)27-24(15-21)36(18(2)3)19(4)30-27/h6-9,14-16,18H,5,10-13,17H2,1-4H3,(H,29,31,33)
InChIKeyYMOIBDPPXWKGFR-UHFFFAOYSA-N
XLogP4.80
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.62
LogP ≤ 54.80
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-[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-[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyridazin-3-amine (CID 122667312) is 6-[(4-ethylpiperazin-1-yl)methyl]-N-[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-[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-[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)ccn3)nn2)CC1.
What is the InChIKey of 6-[(4-ethylpiperazin-1-yl)methyl]-N-[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyridazin-3-amine?
The InChIKey is YMOIBDPPXWKGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN8/c1-5-34-10-12-35(13-11-34)17-22-6-7-25(33-32-22)31-26-16-20(8-9-29-26)21-14-23(28)27-24(15-21)36(18(2)3)19(4)30-27/h6-9,14-16,18H,5,10-13,17H2,1-4H3,(H,29,31,33).
What are the key properties of 6-[(4-ethylpiperazin-1-yl)methyl]-N-[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyridazin-3-amine?
6-[(4-ethylpiperazin-1-yl)methyl]-N-[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyridazin-3-amine has a molecular weight of 488.62 g/mol, XLogP of 4.80, 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-[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyridazin-3-amine is sourced from PubChem (CID 122667312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).