N-(3,5-dimethoxyphenyl)-1-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]benzimidazol-2-amine

C31H34N8O2 — CID 121347964

IUPACN-(3,5-dimethoxyphenyl)-1-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]benzimidazol-2-amine
SMILESCCN1CCN(c2ccc(Nc3cc(-n4c(Nc5cc(OC)cc(OC)c5)nc5ccccc54)ncn3)cc2)CC1
InChIInChI=1S/C31H34N8O2/c1-4-37-13-15-38(16-14-37)24-11-9-22(10-12-24)34-29-20-30(33-21-32-29)39-28-8-6-5-7-27(28)36-31(39)35-23-17-25(40-2)19-26(18-23)41-3/h5-12,17-21H,4,13-16H2,1-3H3,(H,35,36)(H,32,33,34)
InChIKeyDMCLCCREOCVLPG-UHFFFAOYSA-N
MW550.67 g/mol
LogP5.46
Rot. Bonds9

About N-(3,5-dimethoxyphenyl)-1-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]benzimidazol-2-amine

N-(3,5-dimethoxyphenyl)-1-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]benzimidazol-2-amine (PubChem CID 121347964) has the molecular formula C31H34N8O2 and a molecular weight of 550.67 g/mol. Its IUPAC name is N-(3,5-dimethoxyphenyl)-1-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]benzimidazol-2-amine.

Molecular Properties

Compound NameN-(3,5-dimethoxyphenyl)-1-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]benzimidazol-2-amine
PubChem CID121347964
Molecular FormulaC31H34N8O2
Molecular Weight550.67 g/mol
Exact Mass550.28
IUPAC NameN-(3,5-dimethoxyphenyl)-1-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]benzimidazol-2-amine
SMILESCCN1CCN(c2ccc(Nc3cc(-n4c(Nc5cc(OC)cc(OC)c5)nc5ccccc54)ncn3)cc2)CC1
InChIInChI=1S/C31H34N8O2/c1-4-37-13-15-38(16-14-37)24-11-9-22(10-12-24)34-29-20-30(33-21-32-29)39-28-8-6-5-7-27(28)36-31(39)35-23-17-25(40-2)19-26(18-23)41-3/h5-12,17-21H,4,13-16H2,1-3H3,(H,35,36)(H,32,33,34)
InChIKeyDMCLCCREOCVLPG-UHFFFAOYSA-N
XLogP5.46
TPSA92.60 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.67
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 N-(3,5-dimethoxyphenyl)-1-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]benzimidazol-2-amine?
The IUPAC name of N-(3,5-dimethoxyphenyl)-1-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]benzimidazol-2-amine (CID 121347964) is N-(3,5-dimethoxyphenyl)-1-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]benzimidazol-2-amine.
What is the SMILES notation for N-(3,5-dimethoxyphenyl)-1-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]benzimidazol-2-amine?
The canonical SMILES for N-(3,5-dimethoxyphenyl)-1-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]benzimidazol-2-amine is CCN1CCN(c2ccc(Nc3cc(-n4c(Nc5cc(OC)cc(OC)c5)nc5ccccc54)ncn3)cc2)CC1.
What is the InChIKey of N-(3,5-dimethoxyphenyl)-1-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]benzimidazol-2-amine?
The InChIKey is DMCLCCREOCVLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N8O2/c1-4-37-13-15-38(16-14-37)24-11-9-22(10-12-24)34-29-20-30(33-21-32-29)39-28-8-6-5-7-27(28)36-31(39)35-23-17-25(40-2)19-26(18-23)41-3/h5-12,17-21H,4,13-16H2,1-3H3,(H,35,36)(H,32,33,34).
What are the key properties of N-(3,5-dimethoxyphenyl)-1-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]benzimidazol-2-amine?
N-(3,5-dimethoxyphenyl)-1-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]benzimidazol-2-amine has a molecular weight of 550.67 g/mol, XLogP of 5.46, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethoxyphenyl)-1-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]benzimidazol-2-amine is sourced from PubChem (CID 121347964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).