methyl 6-amino-5-[2-[5-[(3,5-dimethoxyphenyl)carbamoyl]-2-methylphenyl]ethynyl]pyridine-3-carboxylate

C25H23N3O5 — CID 155563124

IUPACmethyl 6-amino-5-[2-[5-[(3,5-dimethoxyphenyl)carbamoyl]-2-methylphenyl]ethynyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(N)c(C#Cc2cc(C(=O)Nc3cc(OC)cc(OC)c3)ccc2C)c1
InChIInChI=1S/C25H23N3O5/c1-15-5-6-18(24(29)28-20-11-21(31-2)13-22(12-20)32-3)9-16(15)7-8-17-10-19(25(30)33-4)14-27-23(17)26/h5-6,9-14H,1-4H3,(H2,26,27)(H,28,29)
InChIKeyDVOYCKKUVRPZBK-UHFFFAOYSA-N
MW445.48 g/mol
LogP3.43
Rot. Bonds5

About methyl 6-amino-5-[2-[5-[(3,5-dimethoxyphenyl)carbamoyl]-2-methylphenyl]ethynyl]pyridine-3-carboxylate

methyl 6-amino-5-[2-[5-[(3,5-dimethoxyphenyl)carbamoyl]-2-methylphenyl]ethynyl]pyridine-3-carboxylate (PubChem CID 155563124) has the molecular formula C25H23N3O5 and a molecular weight of 445.48 g/mol. Its IUPAC name is methyl 6-amino-5-[2-[5-[(3,5-dimethoxyphenyl)carbamoyl]-2-methylphenyl]ethynyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-5-[2-[5-[(3,5-dimethoxyphenyl)carbamoyl]-2-methylphenyl]ethynyl]pyridine-3-carboxylate
PubChem CID155563124
Molecular FormulaC25H23N3O5
Molecular Weight445.48 g/mol
Exact Mass445.16
IUPAC Namemethyl 6-amino-5-[2-[5-[(3,5-dimethoxyphenyl)carbamoyl]-2-methylphenyl]ethynyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(N)c(C#Cc2cc(C(=O)Nc3cc(OC)cc(OC)c3)ccc2C)c1
InChIInChI=1S/C25H23N3O5/c1-15-5-6-18(24(29)28-20-11-21(31-2)13-22(12-20)32-3)9-16(15)7-8-17-10-19(25(30)33-4)14-27-23(17)26/h5-6,9-14H,1-4H3,(H2,26,27)(H,28,29)
InChIKeyDVOYCKKUVRPZBK-UHFFFAOYSA-N
XLogP3.43
TPSA112.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2-amino-3-pyridinyl)ethynyl]-N-(3,5-dimethoxyphenyl)-4-methylbenzamide
CID 155512202
6-Amino-5-[2-[5-[(3,5-dimethoxyphenyl)carbamoyl]-2-methylphenyl]ethynyl]pyridine-3-carboxamide
CID 155526782
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3-methoxyphenyl)-4-methylbenzamide
CID 155547382
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3,5-dimethoxyphenyl)-4-methylbenzamide
CID 155555824
6-amino-5-[2-[5-[(3,5-dimethoxyphenyl)carbamoyl]-2-methylphenyl]ethynyl]-N-methylpyridine-3-carboxamide
CID 155561907
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-(3,4,5-trimethoxyphenyl)benzamide
CID 164612352
(S)-6-(3-(3-(dimethylamino)phenoxy)-5-(1-methoxypropan-2-yloxy)benzamido)nicotinic acid
CID 54585590
3-[2-(2-amino-5-chloro-3-pyridinyl)ethynyl]-N-(3,5-dimethoxyphenyl)-4-methylbenzamide
CID 155523325
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3,5-dimethoxyphenyl)benzamide
CID 155536550
N-(3,5-dimethoxyphenyl)-3-(2-isoquinolin-4-ylethynyl)-4-methylbenzamide
CID 155537699
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3,5-dimethoxyphenyl)-4-fluorobenzamide
CID 155538640
N-(3,5-dimethoxyphenyl)-4-methyl-3-(2-pyridin-3-ylethynyl)benzamide
CID 155556890

Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-5-[2-[5-[(3,5-dimethoxyphenyl)carbamoyl]-2-methylphenyl]ethynyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-amino-5-[2-[5-[(3,5-dimethoxyphenyl)carbamoyl]-2-methylphenyl]ethynyl]pyridine-3-carboxylate (CID 155563124) is methyl 6-amino-5-[2-[5-[(3,5-dimethoxyphenyl)carbamoyl]-2-methylphenyl]ethynyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-amino-5-[2-[5-[(3,5-dimethoxyphenyl)carbamoyl]-2-methylphenyl]ethynyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-amino-5-[2-[5-[(3,5-dimethoxyphenyl)carbamoyl]-2-methylphenyl]ethynyl]pyridine-3-carboxylate is COC(=O)c1cnc(N)c(C#Cc2cc(C(=O)Nc3cc(OC)cc(OC)c3)ccc2C)c1.
What is the InChIKey of methyl 6-amino-5-[2-[5-[(3,5-dimethoxyphenyl)carbamoyl]-2-methylphenyl]ethynyl]pyridine-3-carboxylate?
The InChIKey is DVOYCKKUVRPZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O5/c1-15-5-6-18(24(29)28-20-11-21(31-2)13-22(12-20)32-3)9-16(15)7-8-17-10-19(25(30)33-4)14-27-23(17)26/h5-6,9-14H,1-4H3,(H2,26,27)(H,28,29).
What are the key properties of methyl 6-amino-5-[2-[5-[(3,5-dimethoxyphenyl)carbamoyl]-2-methylphenyl]ethynyl]pyridine-3-carboxylate?
methyl 6-amino-5-[2-[5-[(3,5-dimethoxyphenyl)carbamoyl]-2-methylphenyl]ethynyl]pyridine-3-carboxylate has a molecular weight of 445.48 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-5-[2-[5-[(3,5-dimethoxyphenyl)carbamoyl]-2-methylphenyl]ethynyl]pyridine-3-carboxylate is sourced from PubChem (CID 155563124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).