3-[2-[4-amino-7-(1-cyclopropylazetidin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-4-methyl-N-(thiophen-3-ylmethyl)benzamide

C27H26N6OS — CID 169178416

IUPAC3-[2-[4-amino-7-(1-cyclopropylazetidin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-4-methyl-N-(thiophen-3-ylmethyl)benzamide
SMILESCc1ccc(C(=O)NCc2ccsc2)cc1C#Cc1cn(C2CN(C3CC3)C2)c2ncnc(N)c12
InChIInChI=1S/C27H26N6OS/c1-17-2-3-20(27(34)29-11-18-8-9-35-15-18)10-19(17)4-5-21-12-33(23-13-32(14-23)22-6-7-22)26-24(21)25(28)30-16-31-26/h2-3,8-10,12,15-16,22-23H,6-7,11,13-14H2,1H3,(H,29,34)(H2,28,30,31)
InChIKeyZXOGGCKPDBBVNC-UHFFFAOYSA-N
MW482.61 g/mol
LogP3.73
Rot. Bonds5

About 3-[2-[4-amino-7-(1-cyclopropylazetidin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-4-methyl-N-(thiophen-3-ylmethyl)benzamide

3-[2-[4-amino-7-(1-cyclopropylazetidin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-4-methyl-N-(thiophen-3-ylmethyl)benzamide (PubChem CID 169178416) has the molecular formula C27H26N6OS and a molecular weight of 482.61 g/mol. Its IUPAC name is 3-[2-[4-amino-7-(1-cyclopropylazetidin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-4-methyl-N-(thiophen-3-ylmethyl)benzamide.

Molecular Properties

Compound Name3-[2-[4-amino-7-(1-cyclopropylazetidin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-4-methyl-N-(thiophen-3-ylmethyl)benzamide
PubChem CID169178416
Molecular FormulaC27H26N6OS
Molecular Weight482.61 g/mol
Exact Mass482.19
IUPAC Name3-[2-[4-amino-7-(1-cyclopropylazetidin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-4-methyl-N-(thiophen-3-ylmethyl)benzamide
SMILESCc1ccc(C(=O)NCc2ccsc2)cc1C#Cc1cn(C2CN(C3CC3)C2)c2ncnc(N)c12
InChIInChI=1S/C27H26N6OS/c1-17-2-3-20(27(34)29-11-18-8-9-35-15-18)10-19(17)4-5-21-12-33(23-13-32(14-23)22-6-7-22)26-24(21)25(28)30-16-31-26/h2-3,8-10,12,15-16,22-23H,6-7,11,13-14H2,1H3,(H,29,34)(H2,28,30,31)
InChIKeyZXOGGCKPDBBVNC-UHFFFAOYSA-N
XLogP3.73
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[2-[4-amino-7-(1-cyclopropylazetidin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-4-methyl-N-(thiophen-3-ylmethyl)benzamide with MolForge

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

Launch Full Analysis

Related Compounds

3-[2-[4-amino-7-(1-propan-2-ylazetidin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-4-methyl-N-(thiophen-3-ylmethyl)benzamide
CID 169178429
3-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-N-[dideuterio(thiophen-3-yl)methyl]-4-methylbenzamide
CID 169178411
3-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-N-cyclopropyl-4-methylbenzamide
CID 86292777
3-[2-[4-amino-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-N-cyclopropyl-4-methylbenzamide
CID 86292960
3-[2-[4-amino-7-(4-oxocyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 146291092
3-(3-aminoprop-1-ynyl)-4-methoxy-N-(thiophen-3-ylmethyl)benzamide
CID 63244337
3-(3-aminoprop-1-ynyl)-N-benzyl-4-methylbenzamide
CID 81458811
2-[2-[2-amino-5-[1-(oxetan-3-yl)pyrazol-4-yl]-3-pyridinyl]ethynyl]-4-methyl-N-(thiophen-3-ylmethyl)benzamide
CID 175463453
3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(thiophen-3-ylmethyl)benzamide
CID 63244733
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-5-fluoro-N-(thiophen-3-ylmethyl)benzamide
CID 169178399
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-[(6-chloro-3-pyridinyl)methyl]-4-methylbenzamide
CID 169178434
3-[4-amino-7-(methylamino)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylcarbamic acid
CID 170376977

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-amino-7-(1-cyclopropylazetidin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-4-methyl-N-(thiophen-3-ylmethyl)benzamide?
The IUPAC name of 3-[2-[4-amino-7-(1-cyclopropylazetidin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-4-methyl-N-(thiophen-3-ylmethyl)benzamide (CID 169178416) is 3-[2-[4-amino-7-(1-cyclopropylazetidin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-4-methyl-N-(thiophen-3-ylmethyl)benzamide.
What is the SMILES notation for 3-[2-[4-amino-7-(1-cyclopropylazetidin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-4-methyl-N-(thiophen-3-ylmethyl)benzamide?
The canonical SMILES for 3-[2-[4-amino-7-(1-cyclopropylazetidin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-4-methyl-N-(thiophen-3-ylmethyl)benzamide is Cc1ccc(C(=O)NCc2ccsc2)cc1C#Cc1cn(C2CN(C3CC3)C2)c2ncnc(N)c12.
What is the InChIKey of 3-[2-[4-amino-7-(1-cyclopropylazetidin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-4-methyl-N-(thiophen-3-ylmethyl)benzamide?
The InChIKey is ZXOGGCKPDBBVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6OS/c1-17-2-3-20(27(34)29-11-18-8-9-35-15-18)10-19(17)4-5-21-12-33(23-13-32(14-23)22-6-7-22)26-24(21)25(28)30-16-31-26/h2-3,8-10,12,15-16,22-23H,6-7,11,13-14H2,1H3,(H,29,34)(H2,28,30,31).
What are the key properties of 3-[2-[4-amino-7-(1-cyclopropylazetidin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-4-methyl-N-(thiophen-3-ylmethyl)benzamide?
3-[2-[4-amino-7-(1-cyclopropylazetidin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-4-methyl-N-(thiophen-3-ylmethyl)benzamide has a molecular weight of 482.61 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-amino-7-(1-cyclopropylazetidin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-4-methyl-N-(thiophen-3-ylmethyl)benzamide is sourced from PubChem (CID 169178416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).