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

C22H20FN5O2 — CID 118525088

IUPAC1-[(3R)-3-[[6-[3-(2-fluorophenoxy)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#CCOc4ccccc4F)cc23)C1
InChIInChI=1S/C22H20FN5O2/c1-2-20(29)28-10-9-16(13-28)27-22-17-12-15(26-21(17)24-14-25-22)6-5-11-30-19-8-4-3-7-18(19)23/h2-4,7-8,12,14,16H,1,9-11,13H2,(H2,24,25,26,27)/t16-/m1/s1
InChIKeyMKZLLUDZHKQHCY-MRXNPFEDSA-N
MW405.43 g/mol
LogP2.73
Rot. Bonds5

About 1-[(3R)-3-[[6-[3-(2-fluorophenoxy)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-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 118525088) has the molecular formula C22H20FN5O2 and a molecular weight of 405.43 g/mol. Its IUPAC name is 1-[(3R)-3-[[6-[3-(2-fluorophenoxy)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-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID118525088
Molecular FormulaC22H20FN5O2
Molecular Weight405.43 g/mol
Exact Mass405.16
IUPAC Name1-[(3R)-3-[[6-[3-(2-fluorophenoxy)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#CCOc4ccccc4F)cc23)C1
InChIInChI=1S/C22H20FN5O2/c1-2-20(29)28-10-9-16(13-28)27-22-17-12-15(26-21(17)24-14-25-22)6-5-11-30-19-8-4-3-7-18(19)23/h2-4,7-8,12,14,16H,1,9-11,13H2,(H2,24,25,26,27)/t16-/m1/s1
InChIKeyMKZLLUDZHKQHCY-MRXNPFEDSA-N
XLogP2.73
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-fluorophenoxy)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-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one (CID 118525088) is 1-[(3R)-3-[[6-[3-(2-fluorophenoxy)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-fluorophenoxy)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-fluorophenoxy)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#CCOc4ccccc4F)cc23)C1.
What is the InChIKey of 1-[(3R)-3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is MKZLLUDZHKQHCY-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H20FN5O2/c1-2-20(29)28-10-9-16(13-28)27-22-17-12-15(26-21(17)24-14-25-22)6-5-11-30-19-8-4-3-7-18(19)23/h2-4,7-8,12,14,16H,1,9-11,13H2,(H2,24,25,26,27)/t16-/m1/s1.
What are the key properties of 1-[(3R)-3-[[6-[3-(2-fluorophenoxy)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-fluorophenoxy)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 405.43 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[[6-[3-(2-fluorophenoxy)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 118525088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).