6-[3-(2-fluoro-6-methoxyphenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C16H13FN4O2 — CID 123495876

IUPAC6-[3-(2-fluoro-6-methoxyphenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1cccc(F)c1OCC#Cc1cc2c(N)ncnc2[nH]1
InChIInChI=1S/C16H13FN4O2/c1-22-13-6-2-5-12(17)14(13)23-7-3-4-10-8-11-15(18)19-9-20-16(11)21-10/h2,5-6,8-9H,7H2,1H3,(H3,18,19,20,21)
InChIKeyMJPMHSWAXJSGHX-UHFFFAOYSA-N
MW312.30 g/mol
LogP2.12
Rot. Bonds3

About 6-[3-(2-fluoro-6-methoxyphenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

6-[3-(2-fluoro-6-methoxyphenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 123495876) has the molecular formula C16H13FN4O2 and a molecular weight of 312.30 g/mol. Its IUPAC name is 6-[3-(2-fluoro-6-methoxyphenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[3-(2-fluoro-6-methoxyphenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID123495876
Molecular FormulaC16H13FN4O2
Molecular Weight312.30 g/mol
Exact Mass312.10
IUPAC Name6-[3-(2-fluoro-6-methoxyphenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1cccc(F)c1OCC#Cc1cc2c(N)ncnc2[nH]1
InChIInChI=1S/C16H13FN4O2/c1-22-13-6-2-5-12(17)14(13)23-7-3-4-10-8-11-15(18)19-9-20-16(11)21-10/h2,5-6,8-9H,7H2,1H3,(H3,18,19,20,21)
InChIKeyMJPMHSWAXJSGHX-UHFFFAOYSA-N
XLogP2.12
TPSA86.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[3-(2,5-difluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 123836232
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
[(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
6-(2,3-dimethoxyphenyl)-5-methoxypyrimidin-4-amine
CID 82794447
6-[2-(1-methylpyrazol-4-yl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 118532362
2-[3-(2,3-dimethoxyphenoxy)prop-1-ynyl]pyridine
CID 57229596
3-[(2-fluoro-6-methoxyphenyl)methyl]-1,5-naphthyridin-2-amine
CID 68552739
2-(6-amino-5-ethylpyrimidin-4-yl)oxy-6-fluorobenzonitrile
CID 80875483
[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methanamine
CID 20987842
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
N-[4-(2-fluorophenoxy)but-2-ynyl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 90574577
3-(2-fluoro-6-methoxyphenyl)prop-2-yne-1-thiol
CID 169486419

Frequently Asked Questions

What is the IUPAC name of 6-[3-(2-fluoro-6-methoxyphenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 6-[3-(2-fluoro-6-methoxyphenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 123495876) is 6-[3-(2-fluoro-6-methoxyphenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 6-[3-(2-fluoro-6-methoxyphenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 6-[3-(2-fluoro-6-methoxyphenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is COc1cccc(F)c1OCC#Cc1cc2c(N)ncnc2[nH]1.
What is the InChIKey of 6-[3-(2-fluoro-6-methoxyphenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is MJPMHSWAXJSGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4O2/c1-22-13-6-2-5-12(17)14(13)23-7-3-4-10-8-11-15(18)19-9-20-16(11)21-10/h2,5-6,8-9H,7H2,1H3,(H3,18,19,20,21).
What are the key properties of 6-[3-(2-fluoro-6-methoxyphenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
6-[3-(2-fluoro-6-methoxyphenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 312.30 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2-fluoro-6-methoxyphenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 123495876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).