ethyl 4-[6-methoxy-5-(2-methylprop-2-enoylamino)-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

C19H19N5O4 — CID 71599416

IUPACethyl 4-[6-methoxy-5-(2-methylprop-2-enoylamino)-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESC=C(C)C(=O)Nc1cc(-c2ncnc3[nH]cc(C(=O)OCC)c23)cnc1OC
InChIInChI=1S/C19H19N5O4/c1-5-28-19(26)12-8-20-16-14(12)15(22-9-23-16)11-6-13(18(27-4)21-7-11)24-17(25)10(2)3/h6-9H,2,5H2,1,3-4H3,(H,24,25)(H,20,22,23)
InChIKeyKDVNJNPTUZNTGV-UHFFFAOYSA-N
MW381.39 g/mol
LogP2.72
Rot. Bonds6

About ethyl 4-[6-methoxy-5-(2-methylprop-2-enoylamino)-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

ethyl 4-[6-methoxy-5-(2-methylprop-2-enoylamino)-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (PubChem CID 71599416) has the molecular formula C19H19N5O4 and a molecular weight of 381.39 g/mol. Its IUPAC name is ethyl 4-[6-methoxy-5-(2-methylprop-2-enoylamino)-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[6-methoxy-5-(2-methylprop-2-enoylamino)-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
PubChem CID71599416
Molecular FormulaC19H19N5O4
Molecular Weight381.39 g/mol
Exact Mass381.14
IUPAC Nameethyl 4-[6-methoxy-5-(2-methylprop-2-enoylamino)-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESC=C(C)C(=O)Nc1cc(-c2ncnc3[nH]cc(C(=O)OCC)c23)cnc1OC
InChIInChI=1S/C19H19N5O4/c1-5-28-19(26)12-8-20-16-14(12)15(22-9-23-16)11-6-13(18(27-4)21-7-11)24-17(25)10(2)3/h6-9H,2,5H2,1,3-4H3,(H,24,25)(H,20,22,23)
InChIKeyKDVNJNPTUZNTGV-UHFFFAOYSA-N
XLogP2.72
TPSA119.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[6-methoxy-5-(2-methylprop-2-enoylamino)-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[6-methoxy-5-(2-methylprop-2-enoylamino)-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (CID 71599416) is ethyl 4-[6-methoxy-5-(2-methylprop-2-enoylamino)-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[6-methoxy-5-(2-methylprop-2-enoylamino)-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[6-methoxy-5-(2-methylprop-2-enoylamino)-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is C=C(C)C(=O)Nc1cc(-c2ncnc3[nH]cc(C(=O)OCC)c23)cnc1OC.
What is the InChIKey of ethyl 4-[6-methoxy-5-(2-methylprop-2-enoylamino)-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is KDVNJNPTUZNTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O4/c1-5-28-19(26)12-8-20-16-14(12)15(22-9-23-16)11-6-13(18(27-4)21-7-11)24-17(25)10(2)3/h6-9H,2,5H2,1,3-4H3,(H,24,25)(H,20,22,23).
What are the key properties of ethyl 4-[6-methoxy-5-(2-methylprop-2-enoylamino)-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
ethyl 4-[6-methoxy-5-(2-methylprop-2-enoylamino)-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 381.39 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-methoxy-5-(2-methylprop-2-enoylamino)-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 71599416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).