2-[6-[5-(aminomethyl)-2-pyridinyl]-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-ethynylbenzaldehyde

C27H27N5O — CID 177154686

IUPAC2-[6-[5-(aminomethyl)-2-pyridinyl]-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-ethynylbenzaldehyde
SMILESC#Cc1cccc(C=O)c1-n1c(C(CC)N(C)C)nc2ccc(-c3ccc(CN)cn3)cc21
InChIInChI=1S/C27H27N5O/c1-5-19-8-7-9-21(17-33)26(19)32-25-14-20(22-12-10-18(15-28)16-29-22)11-13-23(25)30-27(32)24(6-2)31(3)4/h1,7-14,16-17,24H,6,15,28H2,2-4H3
InChIKeyQDNOCCMANQSJRD-UHFFFAOYSA-N
MW437.55 g/mol
LogP4.35
Rot. Bonds7

About 2-[6-[5-(aminomethyl)-2-pyridinyl]-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-ethynylbenzaldehyde

2-[6-[5-(aminomethyl)-2-pyridinyl]-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-ethynylbenzaldehyde (PubChem CID 177154686) has the molecular formula C27H27N5O and a molecular weight of 437.55 g/mol. Its IUPAC name is 2-[6-[5-(aminomethyl)-2-pyridinyl]-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-ethynylbenzaldehyde.

Molecular Properties

Compound Name2-[6-[5-(aminomethyl)-2-pyridinyl]-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-ethynylbenzaldehyde
PubChem CID177154686
Molecular FormulaC27H27N5O
Molecular Weight437.55 g/mol
Exact Mass437.22
IUPAC Name2-[6-[5-(aminomethyl)-2-pyridinyl]-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-ethynylbenzaldehyde
SMILESC#Cc1cccc(C=O)c1-n1c(C(CC)N(C)C)nc2ccc(-c3ccc(CN)cn3)cc21
InChIInChI=1S/C27H27N5O/c1-5-19-8-7-9-21(17-33)26(19)32-25-14-20(22-12-10-18(15-28)16-29-22)11-13-23(25)30-27(32)24(6-2)31(3)4/h1,7-14,16-17,24H,6,15,28H2,2-4H3
InChIKeyQDNOCCMANQSJRD-UHFFFAOYSA-N
XLogP4.35
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[5-(aminomethyl)-2-pyridinyl]-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-ethynylbenzaldehyde?
The IUPAC name of 2-[6-[5-(aminomethyl)-2-pyridinyl]-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-ethynylbenzaldehyde (CID 177154686) is 2-[6-[5-(aminomethyl)-2-pyridinyl]-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-ethynylbenzaldehyde.
What is the SMILES notation for 2-[6-[5-(aminomethyl)-2-pyridinyl]-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-ethynylbenzaldehyde?
The canonical SMILES for 2-[6-[5-(aminomethyl)-2-pyridinyl]-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-ethynylbenzaldehyde is C#Cc1cccc(C=O)c1-n1c(C(CC)N(C)C)nc2ccc(-c3ccc(CN)cn3)cc21.
What is the InChIKey of 2-[6-[5-(aminomethyl)-2-pyridinyl]-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-ethynylbenzaldehyde?
The InChIKey is QDNOCCMANQSJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O/c1-5-19-8-7-9-21(17-33)26(19)32-25-14-20(22-12-10-18(15-28)16-29-22)11-13-23(25)30-27(32)24(6-2)31(3)4/h1,7-14,16-17,24H,6,15,28H2,2-4H3.
What are the key properties of 2-[6-[5-(aminomethyl)-2-pyridinyl]-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-ethynylbenzaldehyde?
2-[6-[5-(aminomethyl)-2-pyridinyl]-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-ethynylbenzaldehyde has a molecular weight of 437.55 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[5-(aminomethyl)-2-pyridinyl]-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-ethynylbenzaldehyde is sourced from PubChem (CID 177154686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).