1-[(3R)-3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one

C13H18N6O — CID 138753271

IUPAC1-[(3R)-3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC[C@@H](n2ncc3c(N)ncnc32)C1
InChIInChI=1S/C13H18N6O/c1-2-11(20)18-5-3-4-9(7-18)19-13-10(6-17-19)12(14)15-8-16-13/h6,8-9H,2-5,7H2,1H3,(H2,14,15,16)/t9-/m1/s1
InChIKeyVODQVZMDWITJDU-SECBINFHSA-N
MW274.33 g/mol
LogP0.98
Rot. Bonds2

About 1-[(3R)-3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one

1-[(3R)-3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one (PubChem CID 138753271) has the molecular formula C13H18N6O and a molecular weight of 274.33 g/mol. Its IUPAC name is 1-[(3R)-3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one
PubChem CID138753271
Molecular FormulaC13H18N6O
Molecular Weight274.33 g/mol
Exact Mass274.15
IUPAC Name1-[(3R)-3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC[C@@H](n2ncc3c(N)ncnc32)C1
InChIInChI=1S/C13H18N6O/c1-2-11(20)18-5-3-4-9(7-18)19-13-10(6-17-19)12(14)15-8-16-13/h6,8-9H,2-5,7H2,1H3,(H2,14,15,16)/t9-/m1/s1
InChIKeyVODQVZMDWITJDU-SECBINFHSA-N
XLogP0.98
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1-(2-(azepan-1-yl)ethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-3-butylurea hydrochloride
CID 71222835
N-(1-(2-(Diisopropylamino)ethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)pivalamide hydrochloride
CID 71223119
N-(1-(4-(azepan-1-yl)butyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)pivalamide maleate
CID 71223161
1-Ethyl-3-(1-(2-(piperidin-1-yl)ethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)urea hydrochloride
CID 71223168
1-Cyclopentyl-3-(1-(2-(piperidin-1-yl)ethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)urea hydrochloride
CID 71223206
N-(1-(2-(azepan-1-yl)ethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)pivalamide
CID 71223208
1-(1-(2-(azepan-1-yl)ethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-3-tert-butylurea hydrochloride
CID 71223250
N-(1-(2-(Piperidin-1-yl)ethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)pivalamide maleate
CID 71223252
1-(1-(2-(Azepan-1-yl)ethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-3-ethylurea hydrochloride
CID 71223262
1-(1-(2-(azepan-1-yl)ethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-3-isopropylurea hydrochloride
CID 71223296
N-[1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]cyclobutanecarboxamide
CID 71223393
N-(1-(3-(azepan-1-yl)propyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)pivalamide maleate
CID 71223397

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 1-[(3R)-3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one (CID 138753271) is 1-[(3R)-3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(3R)-3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(3R)-3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one is CCC(=O)N1CCC[C@@H](n2ncc3c(N)ncnc32)C1.
What is the InChIKey of 1-[(3R)-3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one?
The InChIKey is VODQVZMDWITJDU-SECBINFHSA-N. The full InChI is InChI=1S/C13H18N6O/c1-2-11(20)18-5-3-4-9(7-18)19-13-10(6-17-19)12(14)15-8-16-13/h6,8-9H,2-5,7H2,1H3,(H2,14,15,16)/t9-/m1/s1.
What are the key properties of 1-[(3R)-3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one?
1-[(3R)-3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one has a molecular weight of 274.33 g/mol, XLogP of 0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 138753271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).