1-[[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]cyclobutan-1-ol

C12H16N4O — CID 175667896

IUPAC1-[[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]cyclobutan-1-ol
SMILESCc1c[nH]c2ncnc(NCC3(O)CCC3)c12
InChIInChI=1S/C12H16N4O/c1-8-5-13-10-9(8)11(16-7-15-10)14-6-12(17)3-2-4-12/h5,7,17H,2-4,6H2,1H3,(H2,13,14,15,16)
InChIKeyZJGMHPJVVVHOPX-UHFFFAOYSA-N
MW232.29 g/mol
LogP1.59
Rot. Bonds3

About 1-[[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]cyclobutan-1-ol

1-[[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]cyclobutan-1-ol (PubChem CID 175667896) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is 1-[[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]cyclobutan-1-ol.

Molecular Properties

Compound Name1-[[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]cyclobutan-1-ol
PubChem CID175667896
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name1-[[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]cyclobutan-1-ol
SMILESCc1c[nH]c2ncnc(NCC3(O)CCC3)c12
InChIInChI=1S/C12H16N4O/c1-8-5-13-10-9(8)11(16-7-15-10)14-6-12(17)3-2-4-12/h5,7,17H,2-4,6H2,1H3,(H2,13,14,15,16)
InChIKeyZJGMHPJVVVHOPX-UHFFFAOYSA-N
XLogP1.59
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]cyclobutan-1-ol?
The IUPAC name of 1-[[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]cyclobutan-1-ol (CID 175667896) is 1-[[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]cyclobutan-1-ol.
What is the SMILES notation for 1-[[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]cyclobutan-1-ol?
The canonical SMILES for 1-[[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]cyclobutan-1-ol is Cc1c[nH]c2ncnc(NCC3(O)CCC3)c12.
What is the InChIKey of 1-[[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]cyclobutan-1-ol?
The InChIKey is ZJGMHPJVVVHOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c1-8-5-13-10-9(8)11(16-7-15-10)14-6-12(17)3-2-4-12/h5,7,17H,2-4,6H2,1H3,(H2,13,14,15,16).
What are the key properties of 1-[[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]cyclobutan-1-ol?
1-[[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]cyclobutan-1-ol has a molecular weight of 232.29 g/mol, XLogP of 1.59, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]cyclobutan-1-ol is sourced from PubChem (CID 175667896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).