3-[4-methyl-2-[[2-(3-morpholin-4-ylpropylamino)-3-[(3,5,6-trimethylpyrazin-2-yl)methyl]benzimidazol-5-yl]methylamino]phenyl]propan-1-ol

C33H45N7O2 — CID 59833438

IUPAC3-[4-methyl-2-[[2-(3-morpholin-4-ylpropylamino)-3-[(3,5,6-trimethylpyrazin-2-yl)methyl]benzimidazol-5-yl]methylamino]phenyl]propan-1-ol
SMILESCc1ccc(CCCO)c(NCc2ccc3nc(NCCCN4CCOCC4)n(Cc4nc(C)c(C)nc4C)c3c2)c1
InChIInChI=1S/C33H45N7O2/c1-23-8-10-28(7-5-16-41)30(19-23)35-21-27-9-11-29-32(20-27)40(22-31-26(4)36-24(2)25(3)37-31)33(38-29)34-12-6-13-39-14-17-42-18-15-39/h8-11,19-20,35,41H,5-7,12-18,21-22H2,1-4H3,(H,34,38)
InChIKeyBZANEPXXPDSVOU-UHFFFAOYSA-N
MW571.77 g/mol
LogP4.78
Rot. Bonds13

About 3-[4-methyl-2-[[2-(3-morpholin-4-ylpropylamino)-3-[(3,5,6-trimethylpyrazin-2-yl)methyl]benzimidazol-5-yl]methylamino]phenyl]propan-1-ol

3-[4-methyl-2-[[2-(3-morpholin-4-ylpropylamino)-3-[(3,5,6-trimethylpyrazin-2-yl)methyl]benzimidazol-5-yl]methylamino]phenyl]propan-1-ol (PubChem CID 59833438) has the molecular formula C33H45N7O2 and a molecular weight of 571.77 g/mol. Its IUPAC name is 3-[4-methyl-2-[[2-(3-morpholin-4-ylpropylamino)-3-[(3,5,6-trimethylpyrazin-2-yl)methyl]benzimidazol-5-yl]methylamino]phenyl]propan-1-ol.

Molecular Properties

Compound Name3-[4-methyl-2-[[2-(3-morpholin-4-ylpropylamino)-3-[(3,5,6-trimethylpyrazin-2-yl)methyl]benzimidazol-5-yl]methylamino]phenyl]propan-1-ol
PubChem CID59833438
Molecular FormulaC33H45N7O2
Molecular Weight571.77 g/mol
Exact Mass571.36
IUPAC Name3-[4-methyl-2-[[2-(3-morpholin-4-ylpropylamino)-3-[(3,5,6-trimethylpyrazin-2-yl)methyl]benzimidazol-5-yl]methylamino]phenyl]propan-1-ol
SMILESCc1ccc(CCCO)c(NCc2ccc3nc(NCCCN4CCOCC4)n(Cc4nc(C)c(C)nc4C)c3c2)c1
InChIInChI=1S/C33H45N7O2/c1-23-8-10-28(7-5-16-41)30(19-23)35-21-27-9-11-29-32(20-27)40(22-31-26(4)36-24(2)25(3)37-31)33(38-29)34-12-6-13-39-14-17-42-18-15-39/h8-11,19-20,35,41H,5-7,12-18,21-22H2,1-4H3,(H,34,38)
InChIKeyBZANEPXXPDSVOU-UHFFFAOYSA-N
XLogP4.78
TPSA100.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.77
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-2-[[2-(3-morpholin-4-ylpropylamino)-3-[(3,5,6-trimethylpyrazin-2-yl)methyl]benzimidazol-5-yl]methylamino]phenyl]propan-1-ol?
The IUPAC name of 3-[4-methyl-2-[[2-(3-morpholin-4-ylpropylamino)-3-[(3,5,6-trimethylpyrazin-2-yl)methyl]benzimidazol-5-yl]methylamino]phenyl]propan-1-ol (CID 59833438) is 3-[4-methyl-2-[[2-(3-morpholin-4-ylpropylamino)-3-[(3,5,6-trimethylpyrazin-2-yl)methyl]benzimidazol-5-yl]methylamino]phenyl]propan-1-ol.
What is the SMILES notation for 3-[4-methyl-2-[[2-(3-morpholin-4-ylpropylamino)-3-[(3,5,6-trimethylpyrazin-2-yl)methyl]benzimidazol-5-yl]methylamino]phenyl]propan-1-ol?
The canonical SMILES for 3-[4-methyl-2-[[2-(3-morpholin-4-ylpropylamino)-3-[(3,5,6-trimethylpyrazin-2-yl)methyl]benzimidazol-5-yl]methylamino]phenyl]propan-1-ol is Cc1ccc(CCCO)c(NCc2ccc3nc(NCCCN4CCOCC4)n(Cc4nc(C)c(C)nc4C)c3c2)c1.
What is the InChIKey of 3-[4-methyl-2-[[2-(3-morpholin-4-ylpropylamino)-3-[(3,5,6-trimethylpyrazin-2-yl)methyl]benzimidazol-5-yl]methylamino]phenyl]propan-1-ol?
The InChIKey is BZANEPXXPDSVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N7O2/c1-23-8-10-28(7-5-16-41)30(19-23)35-21-27-9-11-29-32(20-27)40(22-31-26(4)36-24(2)25(3)37-31)33(38-29)34-12-6-13-39-14-17-42-18-15-39/h8-11,19-20,35,41H,5-7,12-18,21-22H2,1-4H3,(H,34,38).
What are the key properties of 3-[4-methyl-2-[[2-(3-morpholin-4-ylpropylamino)-3-[(3,5,6-trimethylpyrazin-2-yl)methyl]benzimidazol-5-yl]methylamino]phenyl]propan-1-ol?
3-[4-methyl-2-[[2-(3-morpholin-4-ylpropylamino)-3-[(3,5,6-trimethylpyrazin-2-yl)methyl]benzimidazol-5-yl]methylamino]phenyl]propan-1-ol has a molecular weight of 571.77 g/mol, XLogP of 4.78, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-2-[[2-(3-morpholin-4-ylpropylamino)-3-[(3,5,6-trimethylpyrazin-2-yl)methyl]benzimidazol-5-yl]methylamino]phenyl]propan-1-ol is sourced from PubChem (CID 59833438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).