ethyl 2-[4-[[7-[[3-(prop-2-enoylamino)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate

C23H23N7O3 — CID 155280515

IUPACethyl 2-[4-[[7-[[3-(prop-2-enoylamino)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate
SMILESC=CC(=O)Nc1cccc(Cn2ccc3cnc(Nc4cnn(CC(=O)OCC)c4)nc32)c1
InChIInChI=1S/C23H23N7O3/c1-3-20(31)26-18-7-5-6-16(10-18)13-29-9-8-17-11-24-23(28-22(17)29)27-19-12-25-30(14-19)15-21(32)33-4-2/h3,5-12,14H,1,4,13,15H2,2H3,(H,26,31)(H,24,27,28)
InChIKeyHIGWEXQEAYSZLH-UHFFFAOYSA-N
MW445.48 g/mol
LogP3.11
Rot. Bonds9

About ethyl 2-[4-[[7-[[3-(prop-2-enoylamino)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate

ethyl 2-[4-[[7-[[3-(prop-2-enoylamino)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate (PubChem CID 155280515) has the molecular formula C23H23N7O3 and a molecular weight of 445.48 g/mol. Its IUPAC name is ethyl 2-[4-[[7-[[3-(prop-2-enoylamino)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[7-[[3-(prop-2-enoylamino)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate
PubChem CID155280515
Molecular FormulaC23H23N7O3
Molecular Weight445.48 g/mol
Exact Mass445.19
IUPAC Nameethyl 2-[4-[[7-[[3-(prop-2-enoylamino)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate
SMILESC=CC(=O)Nc1cccc(Cn2ccc3cnc(Nc4cnn(CC(=O)OCC)c4)nc32)c1
InChIInChI=1S/C23H23N7O3/c1-3-20(31)26-18-7-5-6-16(10-18)13-29-9-8-17-11-24-23(28-22(17)29)27-19-12-25-30(14-19)15-21(32)33-4-2/h3,5-12,14H,1,4,13,15H2,2H3,(H,26,31)(H,24,27,28)
InChIKeyHIGWEXQEAYSZLH-UHFFFAOYSA-N
XLogP3.11
TPSA115.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 2-[4-[[7-[[3-(prop-2-enoylamino)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[[7-[[3-(prop-2-enoylamino)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate (CID 155280515) is ethyl 2-[4-[[7-[[3-(prop-2-enoylamino)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[[7-[[3-(prop-2-enoylamino)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[[7-[[3-(prop-2-enoylamino)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate is C=CC(=O)Nc1cccc(Cn2ccc3cnc(Nc4cnn(CC(=O)OCC)c4)nc32)c1.
What is the InChIKey of ethyl 2-[4-[[7-[[3-(prop-2-enoylamino)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate?
The InChIKey is HIGWEXQEAYSZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O3/c1-3-20(31)26-18-7-5-6-16(10-18)13-29-9-8-17-11-24-23(28-22(17)29)27-19-12-25-30(14-19)15-21(32)33-4-2/h3,5-12,14H,1,4,13,15H2,2H3,(H,26,31)(H,24,27,28).
What are the key properties of ethyl 2-[4-[[7-[[3-(prop-2-enoylamino)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate?
ethyl 2-[4-[[7-[[3-(prop-2-enoylamino)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate has a molecular weight of 445.48 g/mol, XLogP of 3.11, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[7-[[3-(prop-2-enoylamino)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate is sourced from PubChem (CID 155280515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).