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

C13H17IN6O — CID 138753268

IUPAC1-[(3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC[C@@H](n2nc(I)c3c(N)ncnc32)C1
InChIInChI=1S/C13H17IN6O/c1-2-9(21)19-5-3-4-8(6-19)20-13-10(11(14)18-20)12(15)16-7-17-13/h7-8H,2-6H2,1H3,(H2,15,16,17)/t8-/m1/s1
InChIKeyCBMKHVATJGHRQV-MRVPVSSYSA-N
MW400.22 g/mol
LogP1.59
Rot. Bonds2

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

1-[(3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one (PubChem CID 138753268) has the molecular formula C13H17IN6O and a molecular weight of 400.22 g/mol. Its IUPAC name is 1-[(3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one
PubChem CID138753268
Molecular FormulaC13H17IN6O
Molecular Weight400.22 g/mol
Exact Mass400.05
IUPAC Name1-[(3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC[C@@H](n2nc(I)c3c(N)ncnc32)C1
InChIInChI=1S/C13H17IN6O/c1-2-9(21)19-5-3-4-8(6-19)20-13-10(11(14)18-20)12(15)16-7-17-13/h7-8H,2-6H2,1H3,(H2,15,16,17)/t8-/m1/s1
InChIKeyCBMKHVATJGHRQV-MRVPVSSYSA-N
XLogP1.59
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.22
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(1-(2-(Diisopropylamino)ethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)pivalamide hydrochloride
CID 71223119
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-(Piperidin-1-yl)ethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)pivalamide maleate
CID 71223252
N-(1-(3-(piperidin-1-yl)propyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)pivalamide
CID 71225577
1-(1-(2-(piperidin-1-yl)ethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-3-propylurea
CID 71225882
1-[3-(4-Amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one
CID 118494221
(R)-1-(3-(4-amino-3-iodo-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one
CID 118692362
1-[(3R)-3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one
CID 137655678
1-[3-(4-Amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one
CID 141523776
1-[4-(4-Amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one
CID 141523784
3-[4-(4-Amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]-3-oxopropanenitrile
CID 155512704

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 1-[(3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one (CID 138753268) is 1-[(3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one is CCC(=O)N1CCC[C@@H](n2nc(I)c3c(N)ncnc32)C1.
What is the InChIKey of 1-[(3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one?
The InChIKey is CBMKHVATJGHRQV-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H17IN6O/c1-2-9(21)19-5-3-4-8(6-19)20-13-10(11(14)18-20)12(15)16-7-17-13/h7-8H,2-6H2,1H3,(H2,15,16,17)/t8-/m1/s1.
What are the key properties of 1-[(3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one?
1-[(3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one has a molecular weight of 400.22 g/mol, XLogP of 1.59, 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-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 138753268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).