ethyl 4-[3-[2-(methanesulfinamidomethyl)prop-2-enoylamino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

C20H21N5O4S — CID 134547771

IUPACethyl 4-[3-[2-(methanesulfinamidomethyl)prop-2-enoylamino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESC=C(CNS(C)=O)C(=O)Nc1cccc(-c2ncnc3[nH]cc(C(=O)OCC)c23)c1
InChIInChI=1S/C20H21N5O4S/c1-4-29-20(27)15-10-21-18-16(15)17(22-11-23-18)13-6-5-7-14(8-13)25-19(26)12(2)9-24-30(3)28/h5-8,10-11,24H,2,4,9H2,1,3H3,(H,25,26)(H,21,22,23)
InChIKeyVHIZPINUJUSICK-UHFFFAOYSA-N
MW427.49 g/mol
LogP2.18
Rot. Bonds8

About ethyl 4-[3-[2-(methanesulfinamidomethyl)prop-2-enoylamino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

ethyl 4-[3-[2-(methanesulfinamidomethyl)prop-2-enoylamino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (PubChem CID 134547771) has the molecular formula C20H21N5O4S and a molecular weight of 427.49 g/mol. Its IUPAC name is ethyl 4-[3-[2-(methanesulfinamidomethyl)prop-2-enoylamino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[2-(methanesulfinamidomethyl)prop-2-enoylamino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
PubChem CID134547771
Molecular FormulaC20H21N5O4S
Molecular Weight427.49 g/mol
Exact Mass427.13
IUPAC Nameethyl 4-[3-[2-(methanesulfinamidomethyl)prop-2-enoylamino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESC=C(CNS(C)=O)C(=O)Nc1cccc(-c2ncnc3[nH]cc(C(=O)OCC)c23)c1
InChIInChI=1S/C20H21N5O4S/c1-4-29-20(27)15-10-21-18-16(15)17(22-11-23-18)13-6-5-7-14(8-13)25-19(26)12(2)9-24-30(3)28/h5-8,10-11,24H,2,4,9H2,1,3H3,(H,25,26)(H,21,22,23)
InChIKeyVHIZPINUJUSICK-UHFFFAOYSA-N
XLogP2.18
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 52.18
H-Bond Donors ≤ 53
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-[3-[2-(methanesulfinamidomethyl)prop-2-enoylamino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[3-[2-(methanesulfinamidomethyl)prop-2-enoylamino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (CID 134547771) is ethyl 4-[3-[2-(methanesulfinamidomethyl)prop-2-enoylamino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[3-[2-(methanesulfinamidomethyl)prop-2-enoylamino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[3-[2-(methanesulfinamidomethyl)prop-2-enoylamino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is C=C(CNS(C)=O)C(=O)Nc1cccc(-c2ncnc3[nH]cc(C(=O)OCC)c23)c1.
What is the InChIKey of ethyl 4-[3-[2-(methanesulfinamidomethyl)prop-2-enoylamino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is VHIZPINUJUSICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4S/c1-4-29-20(27)15-10-21-18-16(15)17(22-11-23-18)13-6-5-7-14(8-13)25-19(26)12(2)9-24-30(3)28/h5-8,10-11,24H,2,4,9H2,1,3H3,(H,25,26)(H,21,22,23).
What are the key properties of ethyl 4-[3-[2-(methanesulfinamidomethyl)prop-2-enoylamino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
ethyl 4-[3-[2-(methanesulfinamidomethyl)prop-2-enoylamino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 427.49 g/mol, XLogP of 2.18, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[2-(methanesulfinamidomethyl)prop-2-enoylamino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 134547771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).