2-[5-(2-phenylethynyl)thiophen-2-yl]-8-phenylmethoxy-N-(2,4,4-trimethylpentan-2-yl)imidazo[1,2-a]pyridin-3-amine

C34H35N3OS — CID 69322405

IUPAC2-[5-(2-phenylethynyl)thiophen-2-yl]-8-phenylmethoxy-N-(2,4,4-trimethylpentan-2-yl)imidazo[1,2-a]pyridin-3-amine
SMILESCC(C)(C)CC(C)(C)Nc1c(-c2ccc(C#Cc3ccccc3)s2)nc2c(OCc3ccccc3)cccn12
InChIInChI=1S/C34H35N3OS/c1-33(2,3)24-34(4,5)36-32-30(29-21-20-27(39-29)19-18-25-13-8-6-9-14-25)35-31-28(17-12-22-37(31)32)38-23-26-15-10-7-11-16-26/h6-17,20-22,36H,23-24H2,1-5H3
InChIKeyPPHCSNKDROQXEW-UHFFFAOYSA-N
MW533.74 g/mol
LogP8.67
Rot. Bonds7

About 2-[5-(2-phenylethynyl)thiophen-2-yl]-8-phenylmethoxy-N-(2,4,4-trimethylpentan-2-yl)imidazo[1,2-a]pyridin-3-amine

2-[5-(2-phenylethynyl)thiophen-2-yl]-8-phenylmethoxy-N-(2,4,4-trimethylpentan-2-yl)imidazo[1,2-a]pyridin-3-amine (PubChem CID 69322405) has the molecular formula C34H35N3OS and a molecular weight of 533.74 g/mol. Its IUPAC name is 2-[5-(2-phenylethynyl)thiophen-2-yl]-8-phenylmethoxy-N-(2,4,4-trimethylpentan-2-yl)imidazo[1,2-a]pyridin-3-amine.

Molecular Properties

Compound Name2-[5-(2-phenylethynyl)thiophen-2-yl]-8-phenylmethoxy-N-(2,4,4-trimethylpentan-2-yl)imidazo[1,2-a]pyridin-3-amine
PubChem CID69322405
Molecular FormulaC34H35N3OS
Molecular Weight533.74 g/mol
Exact Mass533.25
IUPAC Name2-[5-(2-phenylethynyl)thiophen-2-yl]-8-phenylmethoxy-N-(2,4,4-trimethylpentan-2-yl)imidazo[1,2-a]pyridin-3-amine
SMILESCC(C)(C)CC(C)(C)Nc1c(-c2ccc(C#Cc3ccccc3)s2)nc2c(OCc3ccccc3)cccn12
InChIInChI=1S/C34H35N3OS/c1-33(2,3)24-34(4,5)36-32-30(29-21-20-27(39-29)19-18-25-13-8-6-9-14-25)35-31-28(17-12-22-37(31)32)38-23-26-15-10-7-11-16-26/h6-17,20-22,36H,23-24H2,1-5H3
InChIKeyPPHCSNKDROQXEW-UHFFFAOYSA-N
XLogP8.67
TPSA38.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.74
LogP ≤ 58.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-phenylethynyl)thiophen-2-yl]-8-phenylmethoxy-N-(2,4,4-trimethylpentan-2-yl)imidazo[1,2-a]pyridin-3-amine?
The IUPAC name of 2-[5-(2-phenylethynyl)thiophen-2-yl]-8-phenylmethoxy-N-(2,4,4-trimethylpentan-2-yl)imidazo[1,2-a]pyridin-3-amine (CID 69322405) is 2-[5-(2-phenylethynyl)thiophen-2-yl]-8-phenylmethoxy-N-(2,4,4-trimethylpentan-2-yl)imidazo[1,2-a]pyridin-3-amine.
What is the SMILES notation for 2-[5-(2-phenylethynyl)thiophen-2-yl]-8-phenylmethoxy-N-(2,4,4-trimethylpentan-2-yl)imidazo[1,2-a]pyridin-3-amine?
The canonical SMILES for 2-[5-(2-phenylethynyl)thiophen-2-yl]-8-phenylmethoxy-N-(2,4,4-trimethylpentan-2-yl)imidazo[1,2-a]pyridin-3-amine is CC(C)(C)CC(C)(C)Nc1c(-c2ccc(C#Cc3ccccc3)s2)nc2c(OCc3ccccc3)cccn12.
What is the InChIKey of 2-[5-(2-phenylethynyl)thiophen-2-yl]-8-phenylmethoxy-N-(2,4,4-trimethylpentan-2-yl)imidazo[1,2-a]pyridin-3-amine?
The InChIKey is PPHCSNKDROQXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N3OS/c1-33(2,3)24-34(4,5)36-32-30(29-21-20-27(39-29)19-18-25-13-8-6-9-14-25)35-31-28(17-12-22-37(31)32)38-23-26-15-10-7-11-16-26/h6-17,20-22,36H,23-24H2,1-5H3.
What are the key properties of 2-[5-(2-phenylethynyl)thiophen-2-yl]-8-phenylmethoxy-N-(2,4,4-trimethylpentan-2-yl)imidazo[1,2-a]pyridin-3-amine?
2-[5-(2-phenylethynyl)thiophen-2-yl]-8-phenylmethoxy-N-(2,4,4-trimethylpentan-2-yl)imidazo[1,2-a]pyridin-3-amine has a molecular weight of 533.74 g/mol, XLogP of 8.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-phenylethynyl)thiophen-2-yl]-8-phenylmethoxy-N-(2,4,4-trimethylpentan-2-yl)imidazo[1,2-a]pyridin-3-amine is sourced from PubChem (CID 69322405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).