ethane;5-[3-(ethylamino)prop-1-ynyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine

C14H21N5 — CID 166552122

IUPACethane;5-[3-(ethylamino)prop-1-ynyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC.CCNCC#Cc1cn(C)c2ncnc(N)c12
InChIInChI=1S/C12H15N5.C2H6/c1-3-14-6-4-5-9-7-17(2)12-10(9)11(13)15-8-16-12;1-2/h7-8,14H,3,6H2,1-2H3,(H2,13,15,16);1-2H3
InChIKeyOYRMIDQSGSHLTJ-UHFFFAOYSA-N
MW259.36 g/mol
LogP1.54
Rot. Bonds2

About ethane;5-[3-(ethylamino)prop-1-ynyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine

ethane;5-[3-(ethylamino)prop-1-ynyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 166552122) has the molecular formula C14H21N5 and a molecular weight of 259.36 g/mol. Its IUPAC name is ethane;5-[3-(ethylamino)prop-1-ynyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Nameethane;5-[3-(ethylamino)prop-1-ynyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID166552122
Molecular FormulaC14H21N5
Molecular Weight259.36 g/mol
Exact Mass259.18
IUPAC Nameethane;5-[3-(ethylamino)prop-1-ynyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC.CCNCC#Cc1cn(C)c2ncnc(N)c12
InChIInChI=1S/C12H15N5.C2H6/c1-3-14-6-4-5-9-7-17(2)12-10(9)11(13)15-8-16-12;1-2/h7-8,14H,3,6H2,1-2H3,(H2,13,15,16);1-2H3
InChIKeyOYRMIDQSGSHLTJ-UHFFFAOYSA-N
XLogP1.54
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.36
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 ethane;5-[3-(ethylamino)prop-1-ynyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of ethane;5-[3-(ethylamino)prop-1-ynyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine (CID 166552122) is ethane;5-[3-(ethylamino)prop-1-ynyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for ethane;5-[3-(ethylamino)prop-1-ynyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for ethane;5-[3-(ethylamino)prop-1-ynyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine is CC.CCNCC#Cc1cn(C)c2ncnc(N)c12.
What is the InChIKey of ethane;5-[3-(ethylamino)prop-1-ynyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is OYRMIDQSGSHLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5.C2H6/c1-3-14-6-4-5-9-7-17(2)12-10(9)11(13)15-8-16-12;1-2/h7-8,14H,3,6H2,1-2H3,(H2,13,15,16);1-2H3.
What are the key properties of ethane;5-[3-(ethylamino)prop-1-ynyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?
ethane;5-[3-(ethylamino)prop-1-ynyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 259.36 g/mol, XLogP of 1.54, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-[3-(ethylamino)prop-1-ynyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 166552122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).