4-ethynyl-7-(3-methoxy-2,6-dimethylphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide

C19H18N4O2 — CID 172562906

IUPAC4-ethynyl-7-(3-methoxy-2,6-dimethylphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESC#Cc1nc(C)nc2c1c(C(N)=O)cn2-c1c(C)ccc(OC)c1C
InChIInChI=1S/C19H18N4O2/c1-6-14-16-13(18(20)24)9-23(19(16)22-12(4)21-14)17-10(2)7-8-15(25-5)11(17)3/h1,7-9H,2-5H3,(H2,20,24)
InChIKeyCVLWVZLAWYQFCD-UHFFFAOYSA-N
MW334.38 g/mol
LogP2.43
Rot. Bonds3

About 4-ethynyl-7-(3-methoxy-2,6-dimethylphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide

4-ethynyl-7-(3-methoxy-2,6-dimethylphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide (PubChem CID 172562906) has the molecular formula C19H18N4O2 and a molecular weight of 334.38 g/mol. Its IUPAC name is 4-ethynyl-7-(3-methoxy-2,6-dimethylphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-ethynyl-7-(3-methoxy-2,6-dimethylphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide
PubChem CID172562906
Molecular FormulaC19H18N4O2
Molecular Weight334.38 g/mol
Exact Mass334.14
IUPAC Name4-ethynyl-7-(3-methoxy-2,6-dimethylphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESC#Cc1nc(C)nc2c1c(C(N)=O)cn2-c1c(C)ccc(OC)c1C
InChIInChI=1S/C19H18N4O2/c1-6-14-16-13(18(20)24)9-23(19(16)22-12(4)21-14)17-10(2)7-8-15(25-5)11(17)3/h1,7-9H,2-5H3,(H2,20,24)
InChIKeyCVLWVZLAWYQFCD-UHFFFAOYSA-N
XLogP2.43
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-amino-4-[2-(3-fluoro-4-pyridinyl)ethynyl]-7-(3-methoxy-2,6-dimethylphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 172562905
6-amino-3-bromo-5-(3-methoxy-2,6-dimethylphenyl)-2-(trideuteriomethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 156869631
6-amino-7-(3-methoxy-2,6-dimethylphenyl)-2,4-dimethylpyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 170638125
3-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-c]isoquinoline-1-carbonitrile
CID 168731162
ethyl 6-amino-5-(3-methoxy-2,6-dimethylphenyl)-2,3-dimethylpyrrolo[2,3-b]pyrazine-7-carboxylate
CID 175942107
2-amino-5-bromo-1-(3-methoxy-2,6-dimethylphenyl)-6-methylpyrrolo[2,3-b]pyridine-3-carboxamide
CID 156869365
4-amino-3-(3-methoxy-2,6-dimethylphenyl)-7,10-dimethyl-3,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-5-carboxamide
CID 178111158
4,8-dimethoxynaphthalene-1,5-dicarboxamide
CID 100971321
11-amino-10-(3-methoxy-2,6-dimethylphenyl)-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-12-carboxamide
CID 169238460
1-(2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide
CID 82200726
1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 82198687
8-methoxy-2,4-dimethylquinoline-5-carboxamide
CID 82573973

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-7-(3-methoxy-2,6-dimethylphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of 4-ethynyl-7-(3-methoxy-2,6-dimethylphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide (CID 172562906) is 4-ethynyl-7-(3-methoxy-2,6-dimethylphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-ethynyl-7-(3-methoxy-2,6-dimethylphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for 4-ethynyl-7-(3-methoxy-2,6-dimethylphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide is C#Cc1nc(C)nc2c1c(C(N)=O)cn2-c1c(C)ccc(OC)c1C.
What is the InChIKey of 4-ethynyl-7-(3-methoxy-2,6-dimethylphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is CVLWVZLAWYQFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2/c1-6-14-16-13(18(20)24)9-23(19(16)22-12(4)21-14)17-10(2)7-8-15(25-5)11(17)3/h1,7-9H,2-5H3,(H2,20,24).
What are the key properties of 4-ethynyl-7-(3-methoxy-2,6-dimethylphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide?
4-ethynyl-7-(3-methoxy-2,6-dimethylphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 334.38 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-7-(3-methoxy-2,6-dimethylphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 172562906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).