2-[6-[2-(3-aminopentan-3-yl)pyrimidin-5-yl]-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-prop-1-ynylbenzaldehyde

C31H36N6O — CID 177154609

IUPAC2-[6-[2-(3-aminopentan-3-yl)pyrimidin-5-yl]-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-prop-1-ynylbenzaldehyde
SMILESCC#Cc1cccc(C=O)c1-n1c(C(CC)N(C)C)nc2ccc(-c3cnc(C(N)(CC)CC)nc3)cc21
InChIInChI=1S/C31H36N6O/c1-7-12-21-13-11-14-23(20-38)28(21)37-27-17-22(15-16-25(27)35-29(37)26(8-2)36(5)6)24-18-33-30(34-19-24)31(32,9-3)10-4/h11,13-20,26H,8-10,32H2,1-6H3
InChIKeyIISNJYGYAYCRAF-UHFFFAOYSA-N
MW508.67 g/mol
LogP5.65
Rot. Bonds9

About 2-[6-[2-(3-aminopentan-3-yl)pyrimidin-5-yl]-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-prop-1-ynylbenzaldehyde

2-[6-[2-(3-aminopentan-3-yl)pyrimidin-5-yl]-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-prop-1-ynylbenzaldehyde (PubChem CID 177154609) has the molecular formula C31H36N6O and a molecular weight of 508.67 g/mol. Its IUPAC name is 2-[6-[2-(3-aminopentan-3-yl)pyrimidin-5-yl]-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-prop-1-ynylbenzaldehyde.

Molecular Properties

Compound Name2-[6-[2-(3-aminopentan-3-yl)pyrimidin-5-yl]-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-prop-1-ynylbenzaldehyde
PubChem CID177154609
Molecular FormulaC31H36N6O
Molecular Weight508.67 g/mol
Exact Mass508.30
IUPAC Name2-[6-[2-(3-aminopentan-3-yl)pyrimidin-5-yl]-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-prop-1-ynylbenzaldehyde
SMILESCC#Cc1cccc(C=O)c1-n1c(C(CC)N(C)C)nc2ccc(-c3cnc(C(N)(CC)CC)nc3)cc21
InChIInChI=1S/C31H36N6O/c1-7-12-21-13-11-14-23(20-38)28(21)37-27-17-22(15-16-25(27)35-29(37)26(8-2)36(5)6)24-18-33-30(34-19-24)31(32,9-3)10-4/h11,13-20,26H,8-10,32H2,1-6H3
InChIKeyIISNJYGYAYCRAF-UHFFFAOYSA-N
XLogP5.65
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.67
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[6-[5-(aminomethyl)-2-pyridinyl]-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-ethynylbenzaldehyde
CID 177154686
1-[5-[2-[1-(dimethylamino)propyl]-3-(2-ethenyl-6-ethynylphenyl)benzimidazol-5-yl]-2-pyridinyl]-2-methylcyclobutan-1-amine
CID 177154670
3-ethynyl-2-[2-[1-(methylamino)propyl]-6-[2-(2-methylspiro[3.3]heptan-2-yl)pyrimidin-5-yl]benzimidazol-1-yl]benzaldehyde
CID 177154649
2-[6-(1-amino-2,3-dihydro-1H-inden-5-yl)-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(difluoromethoxy)benzaldehyde
CID 175632293
2-[6-(6-chloro-5-dimethylphosphanyl-2-pyridinyl)-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(difluoromethoxy)benzaldehyde
CID 171643407
2-[6-chloro-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 177367068
2-[6-(4-aminobut-1-ynyl)-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(difluoromethoxy)benzaldehyde
CID 171805774
3-(difluoromethoxy)-2-[2-[(1R)-1-(dimethylamino)propyl]-6-[3-(propan-2-ylamino)prop-1-ynyl]benzimidazol-1-yl]benzaldehyde
CID 171806128
2-[6-[2-(3-aminocyclobutyl)ethynyl]-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(difluoromethoxy)benzaldehyde
CID 171805800
tert-butyl N-[4-[3-[2-(difluoromethoxy)-6-formylphenyl]-2-[1-(dimethylamino)propyl]benzimidazol-5-yl]but-3-ynyl]carbamate
CID 171805734
CID 171643831
CID 171643831
16-[2-(1-aminocyclobutyl)pyrimidin-5-yl]-3-but-1-ynyl-10-ethyl-9-methyl-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,11,13(18),14,16-heptaen-8-one
CID 177154658

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-(3-aminopentan-3-yl)pyrimidin-5-yl]-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-prop-1-ynylbenzaldehyde?
The IUPAC name of 2-[6-[2-(3-aminopentan-3-yl)pyrimidin-5-yl]-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-prop-1-ynylbenzaldehyde (CID 177154609) is 2-[6-[2-(3-aminopentan-3-yl)pyrimidin-5-yl]-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-prop-1-ynylbenzaldehyde.
What is the SMILES notation for 2-[6-[2-(3-aminopentan-3-yl)pyrimidin-5-yl]-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-prop-1-ynylbenzaldehyde?
The canonical SMILES for 2-[6-[2-(3-aminopentan-3-yl)pyrimidin-5-yl]-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-prop-1-ynylbenzaldehyde is CC#Cc1cccc(C=O)c1-n1c(C(CC)N(C)C)nc2ccc(-c3cnc(C(N)(CC)CC)nc3)cc21.
What is the InChIKey of 2-[6-[2-(3-aminopentan-3-yl)pyrimidin-5-yl]-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-prop-1-ynylbenzaldehyde?
The InChIKey is IISNJYGYAYCRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O/c1-7-12-21-13-11-14-23(20-38)28(21)37-27-17-22(15-16-25(27)35-29(37)26(8-2)36(5)6)24-18-33-30(34-19-24)31(32,9-3)10-4/h11,13-20,26H,8-10,32H2,1-6H3.
What are the key properties of 2-[6-[2-(3-aminopentan-3-yl)pyrimidin-5-yl]-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-prop-1-ynylbenzaldehyde?
2-[6-[2-(3-aminopentan-3-yl)pyrimidin-5-yl]-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-prop-1-ynylbenzaldehyde has a molecular weight of 508.67 g/mol, XLogP of 5.65, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-(3-aminopentan-3-yl)pyrimidin-5-yl]-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-prop-1-ynylbenzaldehyde is sourced from PubChem (CID 177154609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).