4-ethoxy-N-[5-ethyl-1-[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine

C21H28FN7O2 — CID 140765968

IUPAC4-ethoxy-N-[5-ethyl-1-[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCCOc1nc(Nc2cnn([C@@H]3CCN(C4COC4)C[C@H]3F)c2CC)nc2[nH]ccc12
InChIInChI=1S/C21H28FN7O2/c1-3-17-16(25-21-26-19-14(5-7-23-19)20(27-21)31-4-2)9-24-29(17)18-6-8-28(10-15(18)22)13-11-30-12-13/h5,7,9,13,15,18H,3-4,6,8,10-12H2,1-2H3,(H2,23,25,26,27)/t15-,18-/m1/s1
InChIKeyCJHGUXNTYLUOSJ-CRAIPNDOSA-N
MW429.50 g/mol
LogP2.84
Rot. Bonds7

About 4-ethoxy-N-[5-ethyl-1-[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine

4-ethoxy-N-[5-ethyl-1-[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 140765968) has the molecular formula C21H28FN7O2 and a molecular weight of 429.50 g/mol. Its IUPAC name is 4-ethoxy-N-[5-ethyl-1-[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-ethoxy-N-[5-ethyl-1-[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID140765968
Molecular FormulaC21H28FN7O2
Molecular Weight429.50 g/mol
Exact Mass429.23
IUPAC Name4-ethoxy-N-[5-ethyl-1-[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCCOc1nc(Nc2cnn([C@@H]3CCN(C4COC4)C[C@H]3F)c2CC)nc2[nH]ccc12
InChIInChI=1S/C21H28FN7O2/c1-3-17-16(25-21-26-19-14(5-7-23-19)20(27-21)31-4-2)9-24-29(17)18-6-8-28(10-15(18)22)13-11-30-12-13/h5,7,9,13,15,18H,3-4,6,8,10-12H2,1-2H3,(H2,23,25,26,27)/t15-,18-/m1/s1
InChIKeyCJHGUXNTYLUOSJ-CRAIPNDOSA-N
XLogP2.84
TPSA93.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-ethoxy-N-[5-ethyl-1-[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine with MolForge

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Related Compounds

4-ethoxy-N-[1-(3-fluoro-1-methylpiperidin-4-yl)-5-methylpyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 161100873
N-[5-chloro-1-(oxetan-3-yl)pyrazol-4-yl]-4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 118289013
N-[5-chloro-1-[3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 118288717
N-[5-chloro-1-[(4S)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 118288824
4-ethoxy-N-[5-methyl-1-(oxetan-3-ylmethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 118289024
N-(5-chloro-1-morpholin-2-ylpyrazol-4-yl)-4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 118288992
4-ethoxy-N-[5-methyl-1-[2-[(3S)-3-methylmorpholin-4-yl]ethyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 118288952
N-[1-[2-(3-azabicyclo[3.1.0]hexan-3-yl)ethyl]-5-methylpyrazol-4-yl]-4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 118288926
3-[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-5-methylpyrazol-1-yl]-2,2-dimethylpropanenitrile
CID 118289017
3-[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-5-methylpyrazol-1-yl]-3-methylcyclobutan-1-ol
CID 118288879
1-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylpyrazol-4-amine
CID 118288785
(3S,4R)-3-fluoro-4-(4-iodo-5-methylpyrazol-1-yl)-1-(oxetan-3-yl)piperidine
CID 146487761

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[5-ethyl-1-[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 4-ethoxy-N-[5-ethyl-1-[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine (CID 140765968) is 4-ethoxy-N-[5-ethyl-1-[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 4-ethoxy-N-[5-ethyl-1-[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 4-ethoxy-N-[5-ethyl-1-[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine is CCOc1nc(Nc2cnn([C@@H]3CCN(C4COC4)C[C@H]3F)c2CC)nc2[nH]ccc12.
What is the InChIKey of 4-ethoxy-N-[5-ethyl-1-[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is CJHGUXNTYLUOSJ-CRAIPNDOSA-N. The full InChI is InChI=1S/C21H28FN7O2/c1-3-17-16(25-21-26-19-14(5-7-23-19)20(27-21)31-4-2)9-24-29(17)18-6-8-28(10-15(18)22)13-11-30-12-13/h5,7,9,13,15,18H,3-4,6,8,10-12H2,1-2H3,(H2,23,25,26,27)/t15-,18-/m1/s1.
What are the key properties of 4-ethoxy-N-[5-ethyl-1-[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
4-ethoxy-N-[5-ethyl-1-[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 429.50 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[5-ethyl-1-[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 140765968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).