[(1R,2R)-2-fluorocyclopropyl]-[(3R)-3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone

C23H21F2N5O2 — CID 118525072

IUPAC[(1R,2R)-2-fluorocyclopropyl]-[(3R)-3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone
SMILESO=C([C@H]1C[C@H]1F)N1CC[C@@H](Nc2ncnc3[nH]c(C#CCOc4ccccc4F)cc23)C1
InChIInChI=1S/C23H21F2N5O2/c24-18-5-1-2-6-20(18)32-9-3-4-14-10-17-21(28-14)26-13-27-22(17)29-15-7-8-30(12-15)23(31)16-11-19(16)25/h1-2,5-6,10,13,15-16,19H,7-9,11-12H2,(H2,26,27,28,29)/t15-,16+,19-/m1/s1
InChIKeyMYQJGGQHOMCVJZ-JTDSTZFVSA-N
MW437.45 g/mol
LogP2.90
Rot. Bonds5

About [(1R,2R)-2-fluorocyclopropyl]-[(3R)-3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone

[(1R,2R)-2-fluorocyclopropyl]-[(3R)-3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone (PubChem CID 118525072) has the molecular formula C23H21F2N5O2 and a molecular weight of 437.45 g/mol. Its IUPAC name is [(1R,2R)-2-fluorocyclopropyl]-[(3R)-3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[(1R,2R)-2-fluorocyclopropyl]-[(3R)-3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone
PubChem CID118525072
Molecular FormulaC23H21F2N5O2
Molecular Weight437.45 g/mol
Exact Mass437.17
IUPAC Name[(1R,2R)-2-fluorocyclopropyl]-[(3R)-3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone
SMILESO=C([C@H]1C[C@H]1F)N1CC[C@@H](Nc2ncnc3[nH]c(C#CCOc4ccccc4F)cc23)C1
InChIInChI=1S/C23H21F2N5O2/c24-18-5-1-2-6-20(18)32-9-3-4-14-10-17-21(28-14)26-13-27-22(17)29-15-7-8-30(12-15)23(31)16-11-19(16)25/h1-2,5-6,10,13,15-16,19H,7-9,11-12H2,(H2,26,27,28,29)/t15-,16+,19-/m1/s1
InChIKeyMYQJGGQHOMCVJZ-JTDSTZFVSA-N
XLogP2.90
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,2R)-2-fluorocyclopropyl]-[(3R)-3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone with MolForge

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Related Compounds

tert-butyl 3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;ethane
CID 144964189
1-[3-[[6-[3-(1-benzothiophen-4-yloxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 118525061
1-[(3R)-3-[[8-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 118525153
1-[(3R)-3-[[6-(2-phenylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 118525205
tert-butyl (3R)-3-[[6-(2-phenylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
CID 118532325
6-[3-(2,3-difluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-pyrrolidin-1-ylprop-2-en-1-one
CID 144964254
1-[3-[[6-[2-(2-chlorophenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 118525086
N-[(3R)-1-buta-1,3-dien-2-ylpyrrolidin-3-yl]-6-[3-(2-chlorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3R)-1-buta-1,3-dien-2-ylpyrrolidin-3-yl]-6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(1-buta-1,3-dien-2-ylpyrrolidin-3-yl)-N-methyl-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3R)-1-buta-1,3-dien-2-ylpyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(E)-3-cyclopenta-1,3-dien-1-yl-1-[3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;N-[1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-N-methyl-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3R)-1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 158425506
1-[3-[[8-[3-(2,3-difluorophenoxy)prop-1-ynyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 118525162
6-[3-(2-fluoro-6-methoxyphenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 123495876
1-[3-[[8-[3-(2-fluorophenoxy)propyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 129073281
1-[3-[[8-[2-[(2-fluorophenoxy)methyl]cyclopropen-1-yl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 123892432

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-fluorocyclopropyl]-[(3R)-3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone?
The IUPAC name of [(1R,2R)-2-fluorocyclopropyl]-[(3R)-3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone (CID 118525072) is [(1R,2R)-2-fluorocyclopropyl]-[(3R)-3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [(1R,2R)-2-fluorocyclopropyl]-[(3R)-3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone?
The canonical SMILES for [(1R,2R)-2-fluorocyclopropyl]-[(3R)-3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone is O=C([C@H]1C[C@H]1F)N1CC[C@@H](Nc2ncnc3[nH]c(C#CCOc4ccccc4F)cc23)C1.
What is the InChIKey of [(1R,2R)-2-fluorocyclopropyl]-[(3R)-3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone?
The InChIKey is MYQJGGQHOMCVJZ-JTDSTZFVSA-N. The full InChI is InChI=1S/C23H21F2N5O2/c24-18-5-1-2-6-20(18)32-9-3-4-14-10-17-21(28-14)26-13-27-22(17)29-15-7-8-30(12-15)23(31)16-11-19(16)25/h1-2,5-6,10,13,15-16,19H,7-9,11-12H2,(H2,26,27,28,29)/t15-,16+,19-/m1/s1.
What are the key properties of [(1R,2R)-2-fluorocyclopropyl]-[(3R)-3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone?
[(1R,2R)-2-fluorocyclopropyl]-[(3R)-3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone has a molecular weight of 437.45 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-fluorocyclopropyl]-[(3R)-3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 118525072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).