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

C13H13N5O — CID 166830954

IUPACN-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]prop-2-enamide
SMILESC=CC(=O)NCC#Cc1cn(C)c2ncnc(N)c12
InChIInChI=1S/C13H13N5O/c1-3-10(19)15-6-4-5-9-7-18(2)13-11(9)12(14)16-8-17-13/h3,7-8H,1,6H2,2H3,(H,15,19)(H2,14,16,17)
InChIKeyYLKQIXXLEBWFJE-UHFFFAOYSA-N
MW255.28 g/mol
LogP0.20
Rot. Bonds2

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

N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]prop-2-enamide (PubChem CID 166830954) has the molecular formula C13H13N5O and a molecular weight of 255.28 g/mol. Its IUPAC name is N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]prop-2-enamide
PubChem CID166830954
Molecular FormulaC13H13N5O
Molecular Weight255.28 g/mol
Exact Mass255.11
IUPAC NameN-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]prop-2-enamide
SMILESC=CC(=O)NCC#Cc1cn(C)c2ncnc(N)c12
InChIInChI=1S/C13H13N5O/c1-3-10(19)15-6-4-5-9-7-18(2)13-11(9)12(14)16-8-17-13/h3,7-8H,1,6H2,2H3,(H,15,19)(H2,14,16,17)
InChIKeyYLKQIXXLEBWFJE-UHFFFAOYSA-N
XLogP0.20
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]-2,2,2-trifluoroacetamide
CID 138465681
N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]-2-butoxyacetamide
CID 166551972
5-(3-aminoprop-1-ynyl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
CID 138465830
ethane;5-[3-(ethylamino)prop-1-ynyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
CID 166552122
3-[4-amino-7-(methylamino)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylcarbamic acid
CID 170376977
N-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]butanamide
CID 166552033
1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]-3-propylurea
CID 166552088
N-[3-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]-2-(2-hydroxyethoxy)acetamide
CID 164872339
(E)-4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)but-3-en-2-one
CID 71072606
methyl 4-[2-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoate
CID 67940651
N-[2-[4-amino-3-[3-hydroxy-4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide
CID 123508117
N-[3-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-ynyl]cyclopropanesulfonamide
CID 175019262

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]prop-2-enamide?
The IUPAC name of N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]prop-2-enamide (CID 166830954) is N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]prop-2-enamide.
What is the SMILES notation for N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]prop-2-enamide?
The canonical SMILES for N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]prop-2-enamide is C=CC(=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]prop-2-enamide?
The InChIKey is YLKQIXXLEBWFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O/c1-3-10(19)15-6-4-5-9-7-18(2)13-11(9)12(14)16-8-17-13/h3,7-8H,1,6H2,2H3,(H,15,19)(H2,14,16,17).
What are the key properties of N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]prop-2-enamide?
N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]prop-2-enamide has a molecular weight of 255.28 g/mol, XLogP of 0.20, 2 rotatable bonds, 2 hydrogen bond donors, and 5 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]prop-2-enamide is sourced from PubChem (CID 166830954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).