6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(1-benzothiophen-7-ylmethylamino)-N-methylpyridazine-3-carboxamide

C27H29N7O2S — CID 118320749

IUPAC6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(1-benzothiophen-7-ylmethylamino)-N-methylpyridazine-3-carboxamide
SMILESCNC(=O)c1nnc(Nc2ccc(N3CCN(C(C)=O)CC3)cc2)cc1NCc1cccc2ccsc12
InChIInChI=1S/C27H29N7O2S/c1-18(35)33-11-13-34(14-12-33)22-8-6-21(7-9-22)30-24-16-23(25(32-31-24)27(36)28-2)29-17-20-5-3-4-19-10-15-37-26(19)20/h3-10,15-16H,11-14,17H2,1-2H3,(H,28,36)(H2,29,30,31)
InChIKeyULMNRVCYIYEVHV-UHFFFAOYSA-N
MW515.64 g/mol
LogP4.08
Rot. Bonds7

About 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(1-benzothiophen-7-ylmethylamino)-N-methylpyridazine-3-carboxamide

6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(1-benzothiophen-7-ylmethylamino)-N-methylpyridazine-3-carboxamide (PubChem CID 118320749) has the molecular formula C27H29N7O2S and a molecular weight of 515.64 g/mol. Its IUPAC name is 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(1-benzothiophen-7-ylmethylamino)-N-methylpyridazine-3-carboxamide.

Molecular Properties

Compound Name6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(1-benzothiophen-7-ylmethylamino)-N-methylpyridazine-3-carboxamide
PubChem CID118320749
Molecular FormulaC27H29N7O2S
Molecular Weight515.64 g/mol
Exact Mass515.21
IUPAC Name6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(1-benzothiophen-7-ylmethylamino)-N-methylpyridazine-3-carboxamide
SMILESCNC(=O)c1nnc(Nc2ccc(N3CCN(C(C)=O)CC3)cc2)cc1NCc1cccc2ccsc12
InChIInChI=1S/C27H29N7O2S/c1-18(35)33-11-13-34(14-12-33)22-8-6-21(7-9-22)30-24-16-23(25(32-31-24)27(36)28-2)29-17-20-5-3-4-19-10-15-37-26(19)20/h3-10,15-16H,11-14,17H2,1-2H3,(H,28,36)(H2,29,30,31)
InChIKeyULMNRVCYIYEVHV-UHFFFAOYSA-N
XLogP4.08
TPSA102.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.64
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(1-benzothiophen-7-ylmethylamino)-N-methylpyridazine-3-carboxamide?
The IUPAC name of 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(1-benzothiophen-7-ylmethylamino)-N-methylpyridazine-3-carboxamide (CID 118320749) is 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(1-benzothiophen-7-ylmethylamino)-N-methylpyridazine-3-carboxamide.
What is the SMILES notation for 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(1-benzothiophen-7-ylmethylamino)-N-methylpyridazine-3-carboxamide?
The canonical SMILES for 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(1-benzothiophen-7-ylmethylamino)-N-methylpyridazine-3-carboxamide is CNC(=O)c1nnc(Nc2ccc(N3CCN(C(C)=O)CC3)cc2)cc1NCc1cccc2ccsc12.
What is the InChIKey of 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(1-benzothiophen-7-ylmethylamino)-N-methylpyridazine-3-carboxamide?
The InChIKey is ULMNRVCYIYEVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O2S/c1-18(35)33-11-13-34(14-12-33)22-8-6-21(7-9-22)30-24-16-23(25(32-31-24)27(36)28-2)29-17-20-5-3-4-19-10-15-37-26(19)20/h3-10,15-16H,11-14,17H2,1-2H3,(H,28,36)(H2,29,30,31).
What are the key properties of 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(1-benzothiophen-7-ylmethylamino)-N-methylpyridazine-3-carboxamide?
6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(1-benzothiophen-7-ylmethylamino)-N-methylpyridazine-3-carboxamide has a molecular weight of 515.64 g/mol, XLogP of 4.08, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(1-benzothiophen-7-ylmethylamino)-N-methylpyridazine-3-carboxamide is sourced from PubChem (CID 118320749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).