N-[(4-methoxyphenyl)methyl]-6-methyl-2-[5-(2-phenylethynyl)thiophen-2-yl]imidazo[1,2-a]pyridin-3-amine

C28H23N3OS — CID 69318527

IUPACN-[(4-methoxyphenyl)methyl]-6-methyl-2-[5-(2-phenylethynyl)thiophen-2-yl]imidazo[1,2-a]pyridin-3-amine
SMILESCOc1ccc(CNc2c(-c3ccc(C#Cc4ccccc4)s3)nc3ccc(C)cn23)cc1
InChIInChI=1S/C28H23N3OS/c1-20-8-17-26-30-27(25-16-15-24(33-25)14-11-21-6-4-3-5-7-21)28(31(26)19-20)29-18-22-9-12-23(32-2)13-10-22/h3-10,12-13,15-17,19,29H,18H2,1-2H3
InChIKeyXPNFFEZIZAPPAY-UHFFFAOYSA-N
MW449.58 g/mol
LogP6.39
Rot. Bonds5

About N-[(4-methoxyphenyl)methyl]-6-methyl-2-[5-(2-phenylethynyl)thiophen-2-yl]imidazo[1,2-a]pyridin-3-amine

N-[(4-methoxyphenyl)methyl]-6-methyl-2-[5-(2-phenylethynyl)thiophen-2-yl]imidazo[1,2-a]pyridin-3-amine (PubChem CID 69318527) has the molecular formula C28H23N3OS and a molecular weight of 449.58 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-6-methyl-2-[5-(2-phenylethynyl)thiophen-2-yl]imidazo[1,2-a]pyridin-3-amine.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-6-methyl-2-[5-(2-phenylethynyl)thiophen-2-yl]imidazo[1,2-a]pyridin-3-amine
PubChem CID69318527
Molecular FormulaC28H23N3OS
Molecular Weight449.58 g/mol
Exact Mass449.16
IUPAC NameN-[(4-methoxyphenyl)methyl]-6-methyl-2-[5-(2-phenylethynyl)thiophen-2-yl]imidazo[1,2-a]pyridin-3-amine
SMILESCOc1ccc(CNc2c(-c3ccc(C#Cc4ccccc4)s3)nc3ccc(C)cn23)cc1
InChIInChI=1S/C28H23N3OS/c1-20-8-17-26-30-27(25-16-15-24(33-25)14-11-21-6-4-3-5-7-21)28(31(26)19-20)29-18-22-9-12-23(32-2)13-10-22/h3-10,12-13,15-17,19,29H,18H2,1-2H3
InChIKeyXPNFFEZIZAPPAY-UHFFFAOYSA-N
XLogP6.39
TPSA38.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.58
LogP ≤ 56.39
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 N-[(4-methoxyphenyl)methyl]-6-methyl-2-[5-(2-phenylethynyl)thiophen-2-yl]imidazo[1,2-a]pyridin-3-amine?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-6-methyl-2-[5-(2-phenylethynyl)thiophen-2-yl]imidazo[1,2-a]pyridin-3-amine (CID 69318527) is N-[(4-methoxyphenyl)methyl]-6-methyl-2-[5-(2-phenylethynyl)thiophen-2-yl]imidazo[1,2-a]pyridin-3-amine.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-6-methyl-2-[5-(2-phenylethynyl)thiophen-2-yl]imidazo[1,2-a]pyridin-3-amine?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-6-methyl-2-[5-(2-phenylethynyl)thiophen-2-yl]imidazo[1,2-a]pyridin-3-amine is COc1ccc(CNc2c(-c3ccc(C#Cc4ccccc4)s3)nc3ccc(C)cn23)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-6-methyl-2-[5-(2-phenylethynyl)thiophen-2-yl]imidazo[1,2-a]pyridin-3-amine?
The InChIKey is XPNFFEZIZAPPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3OS/c1-20-8-17-26-30-27(25-16-15-24(33-25)14-11-21-6-4-3-5-7-21)28(31(26)19-20)29-18-22-9-12-23(32-2)13-10-22/h3-10,12-13,15-17,19,29H,18H2,1-2H3.
What are the key properties of N-[(4-methoxyphenyl)methyl]-6-methyl-2-[5-(2-phenylethynyl)thiophen-2-yl]imidazo[1,2-a]pyridin-3-amine?
N-[(4-methoxyphenyl)methyl]-6-methyl-2-[5-(2-phenylethynyl)thiophen-2-yl]imidazo[1,2-a]pyridin-3-amine has a molecular weight of 449.58 g/mol, XLogP of 6.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-6-methyl-2-[5-(2-phenylethynyl)thiophen-2-yl]imidazo[1,2-a]pyridin-3-amine is sourced from PubChem (CID 69318527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).