1-[[3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclobutyl]methyl]piperidin-4-ol

C16H20BrClN4O — CID 86673569

IUPAC1-[[3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclobutyl]methyl]piperidin-4-ol
SMILESOC1CCN(CC2CC(n3cc(Br)c4c(Cl)ncnc43)C2)CC1
InChIInChI=1S/C16H20BrClN4O/c17-13-8-22(16-14(13)15(18)19-9-20-16)11-5-10(6-11)7-21-3-1-12(23)2-4-21/h8-12,23H,1-7H2
InChIKeyBSFWBTCIMCIUHW-UHFFFAOYSA-N
MW399.72 g/mol
LogP3.26
Rot. Bonds3

About 1-[[3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclobutyl]methyl]piperidin-4-ol

1-[[3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclobutyl]methyl]piperidin-4-ol (PubChem CID 86673569) has the molecular formula C16H20BrClN4O and a molecular weight of 399.72 g/mol. Its IUPAC name is 1-[[3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclobutyl]methyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[[3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclobutyl]methyl]piperidin-4-ol
PubChem CID86673569
Molecular FormulaC16H20BrClN4O
Molecular Weight399.72 g/mol
Exact Mass398.05
IUPAC Name1-[[3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclobutyl]methyl]piperidin-4-ol
SMILESOC1CCN(CC2CC(n3cc(Br)c4c(Cl)ncnc43)C2)CC1
InChIInChI=1S/C16H20BrClN4O/c17-13-8-22(16-14(13)15(18)19-9-20-16)11-5-10(6-11)7-21-3-1-12(23)2-4-21/h8-12,23H,1-7H2
InChIKeyBSFWBTCIMCIUHW-UHFFFAOYSA-N
XLogP3.26
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.72
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclobutyl]methyl]piperidin-4-ol?
The IUPAC name of 1-[[3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclobutyl]methyl]piperidin-4-ol (CID 86673569) is 1-[[3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclobutyl]methyl]piperidin-4-ol.
What is the SMILES notation for 1-[[3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclobutyl]methyl]piperidin-4-ol?
The canonical SMILES for 1-[[3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclobutyl]methyl]piperidin-4-ol is OC1CCN(CC2CC(n3cc(Br)c4c(Cl)ncnc43)C2)CC1.
What is the InChIKey of 1-[[3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclobutyl]methyl]piperidin-4-ol?
The InChIKey is BSFWBTCIMCIUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrClN4O/c17-13-8-22(16-14(13)15(18)19-9-20-16)11-5-10(6-11)7-21-3-1-12(23)2-4-21/h8-12,23H,1-7H2.
What are the key properties of 1-[[3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclobutyl]methyl]piperidin-4-ol?
1-[[3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclobutyl]methyl]piperidin-4-ol has a molecular weight of 399.72 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclobutyl]methyl]piperidin-4-ol is sourced from PubChem (CID 86673569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).