1-[(3R)-3-[[6-[3-(2-fluoro-6-methoxyphenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one

C23H22FN5O3 — CID 118525075

IUPAC1-[(3R)-3-[[6-[3-(2-fluoro-6-methoxyphenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](Nc2ncnc3[nH]c(C#CCOc4c(F)cccc4OC)cc23)C1
InChIInChI=1S/C23H22FN5O3/c1-3-20(30)29-10-9-16(13-29)28-23-17-12-15(27-22(17)25-14-26-23)6-5-11-32-21-18(24)7-4-8-19(21)31-2/h3-4,7-8,12,14,16H,1,9-11,13H2,2H3,(H2,25,26,27,28)/t16-/m1/s1
InChIKeyYGVCTICDTKMBJJ-MRXNPFEDSA-N
MW435.46 g/mol
LogP2.73
Rot. Bonds6

About 1-[(3R)-3-[[6-[3-(2-fluoro-6-methoxyphenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[[6-[3-(2-fluoro-6-methoxyphenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 118525075) has the molecular formula C23H22FN5O3 and a molecular weight of 435.46 g/mol. Its IUPAC name is 1-[(3R)-3-[[6-[3-(2-fluoro-6-methoxyphenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[[6-[3-(2-fluoro-6-methoxyphenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID118525075
Molecular FormulaC23H22FN5O3
Molecular Weight435.46 g/mol
Exact Mass435.17
IUPAC Name1-[(3R)-3-[[6-[3-(2-fluoro-6-methoxyphenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](Nc2ncnc3[nH]c(C#CCOc4c(F)cccc4OC)cc23)C1
InChIInChI=1S/C23H22FN5O3/c1-3-20(30)29-10-9-16(13-29)28-23-17-12-15(27-22(17)25-14-26-23)6-5-11-32-21-18(24)7-4-8-19(21)31-2/h3-4,7-8,12,14,16H,1,9-11,13H2,2H3,(H2,25,26,27,28)/t16-/m1/s1
InChIKeyYGVCTICDTKMBJJ-MRXNPFEDSA-N
XLogP2.73
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 52.73
H-Bond Donors ≤ 52
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-[(3R)-3-[[6-[3-(2-fluoro-6-methoxyphenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-[[6-[3-(2-fluoro-6-methoxyphenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one (CID 118525075) is 1-[(3R)-3-[[6-[3-(2-fluoro-6-methoxyphenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-[[6-[3-(2-fluoro-6-methoxyphenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[[6-[3-(2-fluoro-6-methoxyphenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@@H](Nc2ncnc3[nH]c(C#CCOc4c(F)cccc4OC)cc23)C1.
What is the InChIKey of 1-[(3R)-3-[[6-[3-(2-fluoro-6-methoxyphenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is YGVCTICDTKMBJJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H22FN5O3/c1-3-20(30)29-10-9-16(13-29)28-23-17-12-15(27-22(17)25-14-26-23)6-5-11-32-21-18(24)7-4-8-19(21)31-2/h3-4,7-8,12,14,16H,1,9-11,13H2,2H3,(H2,25,26,27,28)/t16-/m1/s1.
What are the key properties of 1-[(3R)-3-[[6-[3-(2-fluoro-6-methoxyphenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-[[6-[3-(2-fluoro-6-methoxyphenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 435.46 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[[6-[3-(2-fluoro-6-methoxyphenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 118525075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).