methyl 3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enoate

C10H10N4O2 — CID 169479802

IUPACmethyl 3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enoate
SMILESCOC(=O)C=Cc1c[nH]c2ncnc(N)c12
InChIInChI=1S/C10H10N4O2/c1-16-7(15)3-2-6-4-12-10-8(6)9(11)13-5-14-10/h2-5H,1H3,(H3,11,12,13,14)
InChIKeyLIUVKSTXWKMKSV-UHFFFAOYSA-N
MW218.22 g/mol
LogP0.73
Rot. Bonds2

About methyl 3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enoate

methyl 3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enoate (PubChem CID 169479802) has the molecular formula C10H10N4O2 and a molecular weight of 218.22 g/mol. Its IUPAC name is methyl 3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enoate
PubChem CID169479802
Molecular FormulaC10H10N4O2
Molecular Weight218.22 g/mol
Exact Mass218.08
IUPAC Namemethyl 3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enoate
SMILESCOC(=O)C=Cc1c[nH]c2ncnc(N)c12
InChIInChI=1S/C10H10N4O2/c1-16-7(15)3-2-6-4-12-10-8(6)9(11)13-5-14-10/h2-5H,1H3,(H3,11,12,13,14)
InChIKeyLIUVKSTXWKMKSV-UHFFFAOYSA-N
XLogP0.73
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.22
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enoate 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

5-(3-aminoprop-1-enyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 169464554
methyl 3-(4-amino-2-chloropyrimidin-5-yl)prop-2-enoate
CID 169478827
methyl 6-amino-5-[(E)-3-methoxy-3-oxoprop-1-enyl]pyrimidine-4-carboxylate
CID 59421498
4-(4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)but-3-en-2-one
CID 123302907
(E)-4-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-3-en-2-one
CID 73052069
3-[4-(2-hydroxy-2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide
CID 123907187
(E)-3-[4-(2,2-dimethylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide
CID 73051906
methyl 3-(6-amino-2-oxo-1H-pyrimidin-5-yl)prop-2-enoate
CID 141076496
methyl (E)-3-(2-aminophenyl)prop-2-enoate
CID 11240788
tert-butyl N-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810561
(E)-N-methyl-3-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enamide
CID 118236827
3-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enamide
CID 123411198

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enoate?
The IUPAC name of methyl 3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enoate (CID 169479802) is methyl 3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enoate.
What is the SMILES notation for methyl 3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enoate?
The canonical SMILES for methyl 3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enoate is COC(=O)C=Cc1c[nH]c2ncnc(N)c12.
What is the InChIKey of methyl 3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enoate?
The InChIKey is LIUVKSTXWKMKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O2/c1-16-7(15)3-2-6-4-12-10-8(6)9(11)13-5-14-10/h2-5H,1H3,(H3,11,12,13,14).
What are the key properties of methyl 3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enoate?
methyl 3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enoate has a molecular weight of 218.22 g/mol, XLogP of 0.73, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enoate is sourced from PubChem (CID 169479802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).