1-[3-[4-amino-5-[2-(3,5-dimethoxyphenyl)ethynyl]-6-fluoropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one

C23H22FN5O3 — CID 175458970

IUPAC1-[3-[4-amino-5-[2-(3,5-dimethoxyphenyl)ethynyl]-6-fluoropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(n2c(F)c(C#Cc3cc(OC)cc(OC)c3)c3c(N)ncnc32)C1
InChIInChI=1S/C23H22FN5O3/c1-4-19(30)28-8-7-15(12-28)29-21(24)18(20-22(25)26-13-27-23(20)29)6-5-14-9-16(31-2)11-17(10-14)32-3/h4,9-11,13,15H,1,7-8,12H2,2-3H3,(H2,25,26,27)
InChIKeyHQAAYUHLSAXKKQ-UHFFFAOYSA-N
MW435.46 g/mol
LogP2.53
Rot. Bonds4

About 1-[3-[4-amino-5-[2-(3,5-dimethoxyphenyl)ethynyl]-6-fluoropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-[4-amino-5-[2-(3,5-dimethoxyphenyl)ethynyl]-6-fluoropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 175458970) has the molecular formula C23H22FN5O3 and a molecular weight of 435.46 g/mol. Its IUPAC name is 1-[3-[4-amino-5-[2-(3,5-dimethoxyphenyl)ethynyl]-6-fluoropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[4-amino-5-[2-(3,5-dimethoxyphenyl)ethynyl]-6-fluoropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID175458970
Molecular FormulaC23H22FN5O3
Molecular Weight435.46 g/mol
Exact Mass435.17
IUPAC Name1-[3-[4-amino-5-[2-(3,5-dimethoxyphenyl)ethynyl]-6-fluoropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(n2c(F)c(C#Cc3cc(OC)cc(OC)c3)c3c(N)ncnc32)C1
InChIInChI=1S/C23H22FN5O3/c1-4-19(30)28-8-7-15(12-28)29-21(24)18(20-22(25)26-13-27-23(20)29)6-5-14-9-16(31-2)11-17(10-14)32-3/h4,9-11,13,15H,1,7-8,12H2,2-3H3,(H2,25,26,27)
InChIKeyHQAAYUHLSAXKKQ-UHFFFAOYSA-N
XLogP2.53
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide
CID 134366109
1-[3-[4-amino-7-(2,2-difluoroacetyl)-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 175459181
1-[(3S)-3-[4-amino-3-[2-(3,5-difluoro-2,6-dimethoxy-4-pyridinyl)acetyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 169089447
3-[2-[4-amino-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methoxybenzamide
CID 169089468
1-[(3S)-3-[4-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-chloropropan-1-one
CID 151350493
1-[(3S)-3-[4-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-iodopropan-1-one
CID 166886320
3-[2-(3,5-dimethoxyphenyl)ethynyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine;1-pyrrolidin-1-ylprop-2-en-1-one
CID 167634793
1-[4-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[4,5-c]pyridin-7-yl]-4-methoxybutan-1-one
CID 175459261
1-[(3S)-3-[4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-methoxypyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 169089274
1-[3-[4-amino-3-(2-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 137148297
1-[(3R)-3-[4-amino-3-(2-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 136930729
1-[3-[4-amino-3-[2-[3-(2-methoxyethoxy)phenyl]ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 175016674

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-amino-5-[2-(3,5-dimethoxyphenyl)ethynyl]-6-fluoropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[4-amino-5-[2-(3,5-dimethoxyphenyl)ethynyl]-6-fluoropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 175458970) is 1-[3-[4-amino-5-[2-(3,5-dimethoxyphenyl)ethynyl]-6-fluoropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[4-amino-5-[2-(3,5-dimethoxyphenyl)ethynyl]-6-fluoropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[4-amino-5-[2-(3,5-dimethoxyphenyl)ethynyl]-6-fluoropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(n2c(F)c(C#Cc3cc(OC)cc(OC)c3)c3c(N)ncnc32)C1.
What is the InChIKey of 1-[3-[4-amino-5-[2-(3,5-dimethoxyphenyl)ethynyl]-6-fluoropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is HQAAYUHLSAXKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O3/c1-4-19(30)28-8-7-15(12-28)29-21(24)18(20-22(25)26-13-27-23(20)29)6-5-14-9-16(31-2)11-17(10-14)32-3/h4,9-11,13,15H,1,7-8,12H2,2-3H3,(H2,25,26,27).
What are the key properties of 1-[3-[4-amino-5-[2-(3,5-dimethoxyphenyl)ethynyl]-6-fluoropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[3-[4-amino-5-[2-(3,5-dimethoxyphenyl)ethynyl]-6-fluoropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 435.46 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-amino-5-[2-(3,5-dimethoxyphenyl)ethynyl]-6-fluoropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 175458970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).