N-[[4-(benzimidazol-1-yl)phenyl]methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanamine

C24H27N7 — CID 78895508

IUPACN-[[4-(benzimidazol-1-yl)phenyl]methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanamine
SMILESc1cnc(N2CCN(CCNCc3ccc(-n4cnc5ccccc54)cc3)CC2)nc1
InChIInChI=1S/C24H27N7/c1-2-5-23-22(4-1)28-19-31(23)21-8-6-20(7-9-21)18-25-12-13-29-14-16-30(17-15-29)24-26-10-3-11-27-24/h1-11,19,25H,12-18H2
InChIKeyBHAQNMISVWGNGK-UHFFFAOYSA-N
MW413.53 g/mol
LogP2.73
Rot. Bonds7

About N-[[4-(benzimidazol-1-yl)phenyl]methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanamine

N-[[4-(benzimidazol-1-yl)phenyl]methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanamine (PubChem CID 78895508) has the molecular formula C24H27N7 and a molecular weight of 413.53 g/mol. Its IUPAC name is N-[[4-(benzimidazol-1-yl)phenyl]methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanamine.

Molecular Properties

Compound NameN-[[4-(benzimidazol-1-yl)phenyl]methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanamine
PubChem CID78895508
Molecular FormulaC24H27N7
Molecular Weight413.53 g/mol
Exact Mass413.23
IUPAC NameN-[[4-(benzimidazol-1-yl)phenyl]methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanamine
SMILESc1cnc(N2CCN(CCNCc3ccc(-n4cnc5ccccc54)cc3)CC2)nc1
InChIInChI=1S/C24H27N7/c1-2-5-23-22(4-1)28-19-31(23)21-8-6-20(7-9-21)18-25-12-13-29-14-16-30(17-15-29)24-26-10-3-11-27-24/h1-11,19,25H,12-18H2
InChIKeyBHAQNMISVWGNGK-UHFFFAOYSA-N
XLogP2.73
TPSA62.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 46220502
CID 46220502
CID 1530
CID 1530
CID 65997
CID 65997
CID 49971
CID 49971
CID 53462
CID 53462
CID 11256587
CID 11256587
CID 104739
CID 104739
CID 23650961
CID 23650961
CID 123618
CID 123618
CID 16659285
CID 16659285
CID 53262401
CID 53262401
CID 5164
CID 5164

Frequently Asked Questions

What is the IUPAC name of N-[[4-(benzimidazol-1-yl)phenyl]methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanamine?
The IUPAC name of N-[[4-(benzimidazol-1-yl)phenyl]methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanamine (CID 78895508) is N-[[4-(benzimidazol-1-yl)phenyl]methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanamine.
What is the SMILES notation for N-[[4-(benzimidazol-1-yl)phenyl]methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanamine?
The canonical SMILES for N-[[4-(benzimidazol-1-yl)phenyl]methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanamine is c1cnc(N2CCN(CCNCc3ccc(-n4cnc5ccccc54)cc3)CC2)nc1.
What is the InChIKey of N-[[4-(benzimidazol-1-yl)phenyl]methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanamine?
The InChIKey is BHAQNMISVWGNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7/c1-2-5-23-22(4-1)28-19-31(23)21-8-6-20(7-9-21)18-25-12-13-29-14-16-30(17-15-29)24-26-10-3-11-27-24/h1-11,19,25H,12-18H2.
What are the key properties of N-[[4-(benzimidazol-1-yl)phenyl]methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanamine?
N-[[4-(benzimidazol-1-yl)phenyl]methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanamine has a molecular weight of 413.53 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(benzimidazol-1-yl)phenyl]methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanamine is sourced from PubChem (CID 78895508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).