1-[[3-[4-amino-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-hydroxycyclobutyl]methyl]azetidin-3-ol

C27H33N5O4 — CID 67036050

IUPAC1-[[3-[4-amino-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-hydroxycyclobutyl]methyl]azetidin-3-ol
SMILESNc1ncnc2c1c(-c1cccc(OCC34CCC(CC3)O4)c1)cn2C1CC(O)(CN2CC(O)C2)C1
InChIInChI=1S/C27H33N5O4/c28-24-23-22(17-2-1-3-21(8-17)35-15-27-6-4-20(36-27)5-7-27)13-32(25(23)30-16-29-24)18-9-26(34,10-18)14-31-11-19(33)12-31/h1-3,8,13,16,18-20,33-34H,4-7,9-12,14-15H2,(H2,28,29,30)
InChIKeyIKRLSGMGOOIXOG-UHFFFAOYSA-N
MW491.59 g/mol
LogP2.51
Rot. Bonds7

About 1-[[3-[4-amino-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-hydroxycyclobutyl]methyl]azetidin-3-ol

1-[[3-[4-amino-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-hydroxycyclobutyl]methyl]azetidin-3-ol (PubChem CID 67036050) has the molecular formula C27H33N5O4 and a molecular weight of 491.59 g/mol. Its IUPAC name is 1-[[3-[4-amino-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-hydroxycyclobutyl]methyl]azetidin-3-ol.

Molecular Properties

Compound Name1-[[3-[4-amino-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-hydroxycyclobutyl]methyl]azetidin-3-ol
PubChem CID67036050
Molecular FormulaC27H33N5O4
Molecular Weight491.59 g/mol
Exact Mass491.25
IUPAC Name1-[[3-[4-amino-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-hydroxycyclobutyl]methyl]azetidin-3-ol
SMILESNc1ncnc2c1c(-c1cccc(OCC34CCC(CC3)O4)c1)cn2C1CC(O)(CN2CC(O)C2)C1
InChIInChI=1S/C27H33N5O4/c28-24-23-22(17-2-1-3-21(8-17)35-15-27-6-4-20(36-27)5-7-27)13-32(25(23)30-16-29-24)18-9-26(34,10-18)14-31-11-19(33)12-31/h1-3,8,13,16,18-20,33-34H,4-7,9-12,14-15H2,(H2,28,29,30)
InChIKeyIKRLSGMGOOIXOG-UHFFFAOYSA-N
XLogP2.51
TPSA118.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[[3-[4-amino-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-hydroxycyclobutyl]methyl]azetidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[4-amino-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-hydroxycyclobutyl]methyl]azetidin-3-ol?
The IUPAC name of 1-[[3-[4-amino-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-hydroxycyclobutyl]methyl]azetidin-3-ol (CID 67036050) is 1-[[3-[4-amino-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-hydroxycyclobutyl]methyl]azetidin-3-ol.
What is the SMILES notation for 1-[[3-[4-amino-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-hydroxycyclobutyl]methyl]azetidin-3-ol?
The canonical SMILES for 1-[[3-[4-amino-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-hydroxycyclobutyl]methyl]azetidin-3-ol is Nc1ncnc2c1c(-c1cccc(OCC34CCC(CC3)O4)c1)cn2C1CC(O)(CN2CC(O)C2)C1.
What is the InChIKey of 1-[[3-[4-amino-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-hydroxycyclobutyl]methyl]azetidin-3-ol?
The InChIKey is IKRLSGMGOOIXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O4/c28-24-23-22(17-2-1-3-21(8-17)35-15-27-6-4-20(36-27)5-7-27)13-32(25(23)30-16-29-24)18-9-26(34,10-18)14-31-11-19(33)12-31/h1-3,8,13,16,18-20,33-34H,4-7,9-12,14-15H2,(H2,28,29,30).
What are the key properties of 1-[[3-[4-amino-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-hydroxycyclobutyl]methyl]azetidin-3-ol?
1-[[3-[4-amino-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-hydroxycyclobutyl]methyl]azetidin-3-ol has a molecular weight of 491.59 g/mol, XLogP of 2.51, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[4-amino-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-hydroxycyclobutyl]methyl]azetidin-3-ol is sourced from PubChem (CID 67036050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).