ethyl 4-[2-(2-methylprop-2-enoylamino)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

C18H17N5O3 — CID 71599415

IUPACethyl 4-[2-(2-methylprop-2-enoylamino)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESC=C(C)C(=O)Nc1cc(-c2ncnc3[nH]cc(C(=O)OCC)c23)ccn1
InChIInChI=1S/C18H17N5O3/c1-4-26-18(25)12-8-20-16-14(12)15(21-9-22-16)11-5-6-19-13(7-11)23-17(24)10(2)3/h5-9H,2,4H2,1,3H3,(H,19,23,24)(H,20,21,22)
InChIKeyGYSKBTPVTGBFMB-UHFFFAOYSA-N
MW351.37 g/mol
LogP2.71
Rot. Bonds5

About ethyl 4-[2-(2-methylprop-2-enoylamino)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

ethyl 4-[2-(2-methylprop-2-enoylamino)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (PubChem CID 71599415) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is ethyl 4-[2-(2-methylprop-2-enoylamino)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(2-methylprop-2-enoylamino)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
PubChem CID71599415
Molecular FormulaC18H17N5O3
Molecular Weight351.37 g/mol
Exact Mass351.13
IUPAC Nameethyl 4-[2-(2-methylprop-2-enoylamino)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESC=C(C)C(=O)Nc1cc(-c2ncnc3[nH]cc(C(=O)OCC)c23)ccn1
InChIInChI=1S/C18H17N5O3/c1-4-26-18(25)12-8-20-16-14(12)15(21-9-22-16)11-5-6-19-13(7-11)23-17(24)10(2)3/h5-9H,2,4H2,1,3H3,(H,19,23,24)(H,20,21,22)
InChIKeyGYSKBTPVTGBFMB-UHFFFAOYSA-N
XLogP2.71
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2-methylprop-2-enoylamino)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[2-(2-methylprop-2-enoylamino)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (CID 71599415) is ethyl 4-[2-(2-methylprop-2-enoylamino)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[2-(2-methylprop-2-enoylamino)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[2-(2-methylprop-2-enoylamino)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is C=C(C)C(=O)Nc1cc(-c2ncnc3[nH]cc(C(=O)OCC)c23)ccn1.
What is the InChIKey of ethyl 4-[2-(2-methylprop-2-enoylamino)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is GYSKBTPVTGBFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3/c1-4-26-18(25)12-8-20-16-14(12)15(21-9-22-16)11-5-6-19-13(7-11)23-17(24)10(2)3/h5-9H,2,4H2,1,3H3,(H,19,23,24)(H,20,21,22).
What are the key properties of ethyl 4-[2-(2-methylprop-2-enoylamino)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
ethyl 4-[2-(2-methylprop-2-enoylamino)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 351.37 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2-methylprop-2-enoylamino)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 71599415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).