4-[3-[[8-methoxy-2-(2-methyl-1,3-thiazol-4-yl)-3,4-dihydro-2H-chromen-6-yl]methyl]imidazo[4,5-b]pyridin-6-yl]-2-methylbut-3-yn-2-amine

C26H27N5O2S — CID 137405176

IUPAC4-[3-[[8-methoxy-2-(2-methyl-1,3-thiazol-4-yl)-3,4-dihydro-2H-chromen-6-yl]methyl]imidazo[4,5-b]pyridin-6-yl]-2-methylbut-3-yn-2-amine
SMILESCOc1cc(Cn2cnc3cc(C#CC(C)(C)N)cnc32)cc2c1OC(c1csc(C)n1)CC2
InChIInChI=1S/C26H27N5O2S/c1-16-30-21(14-34-16)22-6-5-19-9-18(11-23(32-4)24(19)33-22)13-31-15-29-20-10-17(12-28-25(20)31)7-8-26(2,3)27/h9-12,14-15,22H,5-6,13,27H2,1-4H3
InChIKeyCELGUWZLRKXWCB-UHFFFAOYSA-N
MW473.60 g/mol
LogP4.41
Rot. Bonds4

About 4-[3-[[8-methoxy-2-(2-methyl-1,3-thiazol-4-yl)-3,4-dihydro-2H-chromen-6-yl]methyl]imidazo[4,5-b]pyridin-6-yl]-2-methylbut-3-yn-2-amine

4-[3-[[8-methoxy-2-(2-methyl-1,3-thiazol-4-yl)-3,4-dihydro-2H-chromen-6-yl]methyl]imidazo[4,5-b]pyridin-6-yl]-2-methylbut-3-yn-2-amine (PubChem CID 137405176) has the molecular formula C26H27N5O2S and a molecular weight of 473.60 g/mol. Its IUPAC name is 4-[3-[[8-methoxy-2-(2-methyl-1,3-thiazol-4-yl)-3,4-dihydro-2H-chromen-6-yl]methyl]imidazo[4,5-b]pyridin-6-yl]-2-methylbut-3-yn-2-amine.

Molecular Properties

Compound Name4-[3-[[8-methoxy-2-(2-methyl-1,3-thiazol-4-yl)-3,4-dihydro-2H-chromen-6-yl]methyl]imidazo[4,5-b]pyridin-6-yl]-2-methylbut-3-yn-2-amine
PubChem CID137405176
Molecular FormulaC26H27N5O2S
Molecular Weight473.60 g/mol
Exact Mass473.19
IUPAC Name4-[3-[[8-methoxy-2-(2-methyl-1,3-thiazol-4-yl)-3,4-dihydro-2H-chromen-6-yl]methyl]imidazo[4,5-b]pyridin-6-yl]-2-methylbut-3-yn-2-amine
SMILESCOc1cc(Cn2cnc3cc(C#CC(C)(C)N)cnc32)cc2c1OC(c1csc(C)n1)CC2
InChIInChI=1S/C26H27N5O2S/c1-16-30-21(14-34-16)22-6-5-19-9-18(11-23(32-4)24(19)33-22)13-31-15-29-20-10-17(12-28-25(20)31)7-8-26(2,3)27/h9-12,14-15,22H,5-6,13,27H2,1-4H3
InChIKeyCELGUWZLRKXWCB-UHFFFAOYSA-N
XLogP4.41
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[3-[[8-methoxy-2-(2-methyl-1,3-thiazol-4-yl)-3,4-dihydro-2H-chromen-6-yl]methyl]imidazo[4,5-b]pyridin-6-yl]-2-methylbut-3-yn-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[8-methoxy-2-(2-methyl-1,3-thiazol-4-yl)-3,4-dihydro-2H-chromen-6-yl]methyl]imidazo[4,5-b]pyridin-6-yl]-2-methylbut-3-yn-2-amine?
The IUPAC name of 4-[3-[[8-methoxy-2-(2-methyl-1,3-thiazol-4-yl)-3,4-dihydro-2H-chromen-6-yl]methyl]imidazo[4,5-b]pyridin-6-yl]-2-methylbut-3-yn-2-amine (CID 137405176) is 4-[3-[[8-methoxy-2-(2-methyl-1,3-thiazol-4-yl)-3,4-dihydro-2H-chromen-6-yl]methyl]imidazo[4,5-b]pyridin-6-yl]-2-methylbut-3-yn-2-amine.
What is the SMILES notation for 4-[3-[[8-methoxy-2-(2-methyl-1,3-thiazol-4-yl)-3,4-dihydro-2H-chromen-6-yl]methyl]imidazo[4,5-b]pyridin-6-yl]-2-methylbut-3-yn-2-amine?
The canonical SMILES for 4-[3-[[8-methoxy-2-(2-methyl-1,3-thiazol-4-yl)-3,4-dihydro-2H-chromen-6-yl]methyl]imidazo[4,5-b]pyridin-6-yl]-2-methylbut-3-yn-2-amine is COc1cc(Cn2cnc3cc(C#CC(C)(C)N)cnc32)cc2c1OC(c1csc(C)n1)CC2.
What is the InChIKey of 4-[3-[[8-methoxy-2-(2-methyl-1,3-thiazol-4-yl)-3,4-dihydro-2H-chromen-6-yl]methyl]imidazo[4,5-b]pyridin-6-yl]-2-methylbut-3-yn-2-amine?
The InChIKey is CELGUWZLRKXWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2S/c1-16-30-21(14-34-16)22-6-5-19-9-18(11-23(32-4)24(19)33-22)13-31-15-29-20-10-17(12-28-25(20)31)7-8-26(2,3)27/h9-12,14-15,22H,5-6,13,27H2,1-4H3.
What are the key properties of 4-[3-[[8-methoxy-2-(2-methyl-1,3-thiazol-4-yl)-3,4-dihydro-2H-chromen-6-yl]methyl]imidazo[4,5-b]pyridin-6-yl]-2-methylbut-3-yn-2-amine?
4-[3-[[8-methoxy-2-(2-methyl-1,3-thiazol-4-yl)-3,4-dihydro-2H-chromen-6-yl]methyl]imidazo[4,5-b]pyridin-6-yl]-2-methylbut-3-yn-2-amine has a molecular weight of 473.60 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[8-methoxy-2-(2-methyl-1,3-thiazol-4-yl)-3,4-dihydro-2H-chromen-6-yl]methyl]imidazo[4,5-b]pyridin-6-yl]-2-methylbut-3-yn-2-amine is sourced from PubChem (CID 137405176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).