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

C27H28N6OS — CID 169178429

IUPAC3-[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
SMILESCc1ccc(C(=O)NCc2ccsc2)cc1C#Cc1cn(C2CN(C(C)C)C2)c2ncnc(N)c12
InChIInChI=1S/C27H28N6OS/c1-17(2)32-13-23(14-32)33-12-22(24-25(28)30-16-31-26(24)33)7-6-20-10-21(5-4-18(20)3)27(34)29-11-19-8-9-35-15-19/h4-5,8-10,12,15-17,23H,11,13-14H2,1-3H3,(H,29,34)(H2,28,30,31)
InChIKeyYYUJSWIJOQWFMV-UHFFFAOYSA-N
MW484.63 g/mol
LogP3.98
Rot. Bonds5

About 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

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 (PubChem CID 169178429) has the molecular formula C27H28N6OS and a molecular weight of 484.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID169178429
Molecular FormulaC27H28N6OS
Molecular Weight484.63 g/mol
Exact Mass484.20
IUPAC Name3-[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
SMILESCc1ccc(C(=O)NCc2ccsc2)cc1C#Cc1cn(C2CN(C(C)C)C2)c2ncnc(N)c12
InChIInChI=1S/C27H28N6OS/c1-17(2)32-13-23(14-32)33-12-22(24-25(28)30-16-31-26(24)33)7-6-20-10-21(5-4-18(20)3)27(34)29-11-19-8-9-35-15-19/h4-5,8-10,12,15-17,23H,11,13-14H2,1-3H3,(H,29,34)(H2,28,30,31)
InChIKeyYYUJSWIJOQWFMV-UHFFFAOYSA-N
XLogP3.98
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.63
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(C(=O)NCc2ccsc2)cc1C#Cc1cn(C2CN(C(C)C)C2)c2ncnc(N)c12.
What is the InChIKey of 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?
The InChIKey is YYUJSWIJOQWFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6OS/c1-17(2)32-13-23(14-32)33-12-22(24-25(28)30-16-31-26(24)33)7-6-20-10-21(5-4-18(20)3)27(34)29-11-19-8-9-35-15-19/h4-5,8-10,12,15-17,23H,11,13-14H2,1-3H3,(H,29,34)(H2,28,30,31).
What are the key properties of 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?
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 has a molecular weight of 484.63 g/mol, XLogP of 3.98, 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-propan-2-ylazetidin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-4-methyl-N-(thiophen-3-ylmethyl)benzamide is sourced from PubChem (CID 169178429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).