N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]-2-butoxyacetamide

C16H21N5O2 — CID 166551972

IUPACN-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]-2-butoxyacetamide
SMILESCCCCOCC(=O)NCC#Cc1cn(C)c2ncnc(N)c12
InChIInChI=1S/C16H21N5O2/c1-3-4-8-23-10-13(22)18-7-5-6-12-9-21(2)16-14(12)15(17)19-11-20-16/h9,11H,3-4,7-8,10H2,1-2H3,(H,18,22)(H2,17,19,20)
InChIKeyJJQCJMJITDAZAN-UHFFFAOYSA-N
MW315.38 g/mol
LogP0.83
Rot. Bonds6

About N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]-2-butoxyacetamide

N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]-2-butoxyacetamide (PubChem CID 166551972) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]-2-butoxyacetamide.

Molecular Properties

Compound NameN-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]-2-butoxyacetamide
PubChem CID166551972
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC NameN-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]-2-butoxyacetamide
SMILESCCCCOCC(=O)NCC#Cc1cn(C)c2ncnc(N)c12
InChIInChI=1S/C16H21N5O2/c1-3-4-8-23-10-13(22)18-7-5-6-12-9-21(2)16-14(12)15(17)19-11-20-16/h9,11H,3-4,7-8,10H2,1-2H3,(H,18,22)(H2,17,19,20)
InChIKeyJJQCJMJITDAZAN-UHFFFAOYSA-N
XLogP0.83
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]-2-butoxyacetamide?
The IUPAC name of N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]-2-butoxyacetamide (CID 166551972) is N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]-2-butoxyacetamide.
What is the SMILES notation for N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]-2-butoxyacetamide?
The canonical SMILES for N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]-2-butoxyacetamide is CCCCOCC(=O)NCC#Cc1cn(C)c2ncnc(N)c12.
What is the InChIKey of N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]-2-butoxyacetamide?
The InChIKey is JJQCJMJITDAZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2/c1-3-4-8-23-10-13(22)18-7-5-6-12-9-21(2)16-14(12)15(17)19-11-20-16/h9,11H,3-4,7-8,10H2,1-2H3,(H,18,22)(H2,17,19,20).
What are the key properties of N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]-2-butoxyacetamide?
N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]-2-butoxyacetamide has a molecular weight of 315.38 g/mol, XLogP of 0.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]-2-butoxyacetamide is sourced from PubChem (CID 166551972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).