1-[3-[[4-[2-(3,5-dimethoxyphenyl)ethynyl]-5-fluoropyrimidin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one

C21H21FN4O3 — CID 174223186

IUPAC1-[3-[[4-[2-(3,5-dimethoxyphenyl)ethynyl]-5-fluoropyrimidin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Nc2ncc(F)c(C#Cc3cc(OC)cc(OC)c3)n2)C1
InChIInChI=1S/C21H21FN4O3/c1-4-20(27)26-8-7-15(13-26)24-21-23-12-18(22)19(25-21)6-5-14-9-16(28-2)11-17(10-14)29-3/h4,9-12,15H,1,7-8,13H2,2-3H3,(H,23,24,25)
InChIKeyRBCXLNWPBSWYMC-UHFFFAOYSA-N
MW396.42 g/mol
LogP2.23
Rot. Bonds5

About 1-[3-[[4-[2-(3,5-dimethoxyphenyl)ethynyl]-5-fluoropyrimidin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-[[4-[2-(3,5-dimethoxyphenyl)ethynyl]-5-fluoropyrimidin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 174223186) has the molecular formula C21H21FN4O3 and a molecular weight of 396.42 g/mol. Its IUPAC name is 1-[3-[[4-[2-(3,5-dimethoxyphenyl)ethynyl]-5-fluoropyrimidin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[[4-[2-(3,5-dimethoxyphenyl)ethynyl]-5-fluoropyrimidin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID174223186
Molecular FormulaC21H21FN4O3
Molecular Weight396.42 g/mol
Exact Mass396.16
IUPAC Name1-[3-[[4-[2-(3,5-dimethoxyphenyl)ethynyl]-5-fluoropyrimidin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Nc2ncc(F)c(C#Cc3cc(OC)cc(OC)c3)n2)C1
InChIInChI=1S/C21H21FN4O3/c1-4-20(27)26-8-7-15(13-26)24-21-23-12-18(22)19(25-21)6-5-14-9-16(28-2)11-17(10-14)29-3/h4,9-12,15H,1,7-8,13H2,2-3H3,(H,23,24,25)
InChIKeyRBCXLNWPBSWYMC-UHFFFAOYSA-N
XLogP2.23
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-[2-(3,5-dimethoxyphenyl)ethynyl]-5-fluoropyrimidin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[[4-[2-(3,5-dimethoxyphenyl)ethynyl]-5-fluoropyrimidin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one (CID 174223186) is 1-[3-[[4-[2-(3,5-dimethoxyphenyl)ethynyl]-5-fluoropyrimidin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[[4-[2-(3,5-dimethoxyphenyl)ethynyl]-5-fluoropyrimidin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[[4-[2-(3,5-dimethoxyphenyl)ethynyl]-5-fluoropyrimidin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Nc2ncc(F)c(C#Cc3cc(OC)cc(OC)c3)n2)C1.
What is the InChIKey of 1-[3-[[4-[2-(3,5-dimethoxyphenyl)ethynyl]-5-fluoropyrimidin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is RBCXLNWPBSWYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3/c1-4-20(27)26-8-7-15(13-26)24-21-23-12-18(22)19(25-21)6-5-14-9-16(28-2)11-17(10-14)29-3/h4,9-12,15H,1,7-8,13H2,2-3H3,(H,23,24,25).
What are the key properties of 1-[3-[[4-[2-(3,5-dimethoxyphenyl)ethynyl]-5-fluoropyrimidin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
1-[3-[[4-[2-(3,5-dimethoxyphenyl)ethynyl]-5-fluoropyrimidin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 396.42 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-[2-(3,5-dimethoxyphenyl)ethynyl]-5-fluoropyrimidin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 174223186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).