4-[[7-(4-aminocyclohexyl)-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]butan-1-ol

C22H28FN5O — CID 89495742

IUPAC4-[[7-(4-aminocyclohexyl)-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]butan-1-ol
SMILESNC1CCC(n2cc(-c3ccc(F)cc3)c3cnc(NCCCCO)nc32)CC1
InChIInChI=1S/C22H28FN5O/c23-16-5-3-15(4-6-16)20-14-28(18-9-7-17(24)8-10-18)21-19(20)13-26-22(27-21)25-11-1-2-12-29/h3-6,13-14,17-18,29H,1-2,7-12,24H2,(H,25,26,27)
InChIKeyJGIUBJWBTUOQHP-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.86
Rot. Bonds7

About 4-[[7-(4-aminocyclohexyl)-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]butan-1-ol

4-[[7-(4-aminocyclohexyl)-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]butan-1-ol (PubChem CID 89495742) has the molecular formula C22H28FN5O and a molecular weight of 397.50 g/mol. Its IUPAC name is 4-[[7-(4-aminocyclohexyl)-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]butan-1-ol.

Molecular Properties

Compound Name4-[[7-(4-aminocyclohexyl)-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]butan-1-ol
PubChem CID89495742
Molecular FormulaC22H28FN5O
Molecular Weight397.50 g/mol
Exact Mass397.23
IUPAC Name4-[[7-(4-aminocyclohexyl)-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]butan-1-ol
SMILESNC1CCC(n2cc(-c3ccc(F)cc3)c3cnc(NCCCCO)nc32)CC1
InChIInChI=1S/C22H28FN5O/c23-16-5-3-15(4-6-16)20-14-28(18-9-7-17(24)8-10-18)21-19(20)13-26-22(27-21)25-11-1-2-12-29/h3-6,13-14,17-18,29H,1-2,7-12,24H2,(H,25,26,27)
InChIKeyJGIUBJWBTUOQHP-UHFFFAOYSA-N
XLogP3.86
TPSA88.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[7-(4-aminocyclohexyl)-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]butan-1-ol?
The IUPAC name of 4-[[7-(4-aminocyclohexyl)-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]butan-1-ol (CID 89495742) is 4-[[7-(4-aminocyclohexyl)-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]butan-1-ol.
What is the SMILES notation for 4-[[7-(4-aminocyclohexyl)-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]butan-1-ol?
The canonical SMILES for 4-[[7-(4-aminocyclohexyl)-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]butan-1-ol is NC1CCC(n2cc(-c3ccc(F)cc3)c3cnc(NCCCCO)nc32)CC1.
What is the InChIKey of 4-[[7-(4-aminocyclohexyl)-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]butan-1-ol?
The InChIKey is JGIUBJWBTUOQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O/c23-16-5-3-15(4-6-16)20-14-28(18-9-7-17(24)8-10-18)21-19(20)13-26-22(27-21)25-11-1-2-12-29/h3-6,13-14,17-18,29H,1-2,7-12,24H2,(H,25,26,27).
What are the key properties of 4-[[7-(4-aminocyclohexyl)-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]butan-1-ol?
4-[[7-(4-aminocyclohexyl)-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]butan-1-ol has a molecular weight of 397.50 g/mol, XLogP of 3.86, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-(4-aminocyclohexyl)-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]butan-1-ol is sourced from PubChem (CID 89495742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).