N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)butanamide

C25H32N8O — CID 11385655

IUPACN-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)butanamide
SMILESCCN1/C(=C(\C#N)c2nc(NC(=O)CCCN3CCN(C)CC3)ncc2C)Nc2ccccc21
InChIInChI=1S/C25H32N8O/c1-4-33-21-9-6-5-8-20(21)28-24(33)19(16-26)23-18(2)17-27-25(30-23)29-22(34)10-7-11-32-14-12-31(3)13-15-32/h5-6,8-9,17,28H,4,7,10-15H2,1-3H3,(H,27,29,30,34)/b24-19+
InChIKeyDQSAIQZGTXRBDI-LYBHJNIJSA-N
MW460.59 g/mol
LogP2.90
Rot. Bonds7

About N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)butanamide

N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)butanamide (PubChem CID 11385655) has the molecular formula C25H32N8O and a molecular weight of 460.59 g/mol. Its IUPAC name is N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)butanamide.

Molecular Properties

Compound NameN-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)butanamide
PubChem CID11385655
Molecular FormulaC25H32N8O
Molecular Weight460.59 g/mol
Exact Mass460.27
IUPAC NameN-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)butanamide
SMILESCCN1/C(=C(\C#N)c2nc(NC(=O)CCCN3CCN(C)CC3)ncc2C)Nc2ccccc21
InChIInChI=1S/C25H32N8O/c1-4-33-21-9-6-5-8-20(21)28-24(33)19(16-26)23-18(2)17-27-25(30-23)29-22(34)10-7-11-32-14-12-31(3)13-15-32/h5-6,8-9,17,28H,4,7,10-15H2,1-3H3,(H,27,29,30,34)/b24-19+
InChIKeyDQSAIQZGTXRBDI-LYBHJNIJSA-N
XLogP2.90
TPSA100.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.59
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)butanamide?
The IUPAC name of N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)butanamide (CID 11385655) is N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)butanamide.
What is the SMILES notation for N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)butanamide?
The canonical SMILES for N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)butanamide is CCN1/C(=C(\C#N)c2nc(NC(=O)CCCN3CCN(C)CC3)ncc2C)Nc2ccccc21.
What is the InChIKey of N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)butanamide?
The InChIKey is DQSAIQZGTXRBDI-LYBHJNIJSA-N. The full InChI is InChI=1S/C25H32N8O/c1-4-33-21-9-6-5-8-20(21)28-24(33)19(16-26)23-18(2)17-27-25(30-23)29-22(34)10-7-11-32-14-12-31(3)13-15-32/h5-6,8-9,17,28H,4,7,10-15H2,1-3H3,(H,27,29,30,34)/b24-19+.
What are the key properties of N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)butanamide?
N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)butanamide has a molecular weight of 460.59 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)butanamide is sourced from PubChem (CID 11385655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).