N-[6-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-3-pyridinyl]-4-(dimethylamino)-N-methylbut-2-enamide

C17H19IN8O — CID 71256037

IUPACN-[6-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-3-pyridinyl]-4-(dimethylamino)-N-methylbut-2-enamide
SMILESCN(C)CC=CC(=O)N(C)c1ccc(-n2nc(I)c3c(N)ncnc32)nc1
InChIInChI=1S/C17H19IN8O/c1-24(2)8-4-5-13(27)25(3)11-6-7-12(20-9-11)26-17-14(15(18)23-26)16(19)21-10-22-17/h4-7,9-10H,8H2,1-3H3,(H2,19,21,22)
InChIKeyCXTXEYMPMCCFBK-UHFFFAOYSA-N
MW478.30 g/mol
LogP1.48
Rot. Bonds5

About N-[6-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-3-pyridinyl]-4-(dimethylamino)-N-methylbut-2-enamide

N-[6-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-3-pyridinyl]-4-(dimethylamino)-N-methylbut-2-enamide (PubChem CID 71256037) has the molecular formula C17H19IN8O and a molecular weight of 478.30 g/mol. Its IUPAC name is N-[6-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-3-pyridinyl]-4-(dimethylamino)-N-methylbut-2-enamide.

Molecular Properties

Compound NameN-[6-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-3-pyridinyl]-4-(dimethylamino)-N-methylbut-2-enamide
PubChem CID71256037
Molecular FormulaC17H19IN8O
Molecular Weight478.30 g/mol
Exact Mass478.07
IUPAC NameN-[6-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-3-pyridinyl]-4-(dimethylamino)-N-methylbut-2-enamide
SMILESCN(C)CC=CC(=O)N(C)c1ccc(-n2nc(I)c3c(N)ncnc32)nc1
InChIInChI=1S/C17H19IN8O/c1-24(2)8-4-5-13(27)25(3)11-6-7-12(20-9-11)26-17-14(15(18)23-26)16(19)21-10-22-17/h4-7,9-10H,8H2,1-3H3,(H2,19,21,22)
InChIKeyCXTXEYMPMCCFBK-UHFFFAOYSA-N
XLogP1.48
TPSA106.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.30
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-3-pyridinyl]-4-(dimethylamino)-N-methylbut-2-enamide?
The IUPAC name of N-[6-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-3-pyridinyl]-4-(dimethylamino)-N-methylbut-2-enamide (CID 71256037) is N-[6-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-3-pyridinyl]-4-(dimethylamino)-N-methylbut-2-enamide.
What is the SMILES notation for N-[6-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-3-pyridinyl]-4-(dimethylamino)-N-methylbut-2-enamide?
The canonical SMILES for N-[6-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-3-pyridinyl]-4-(dimethylamino)-N-methylbut-2-enamide is CN(C)CC=CC(=O)N(C)c1ccc(-n2nc(I)c3c(N)ncnc32)nc1.
What is the InChIKey of N-[6-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-3-pyridinyl]-4-(dimethylamino)-N-methylbut-2-enamide?
The InChIKey is CXTXEYMPMCCFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19IN8O/c1-24(2)8-4-5-13(27)25(3)11-6-7-12(20-9-11)26-17-14(15(18)23-26)16(19)21-10-22-17/h4-7,9-10H,8H2,1-3H3,(H2,19,21,22).
What are the key properties of N-[6-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-3-pyridinyl]-4-(dimethylamino)-N-methylbut-2-enamide?
N-[6-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-3-pyridinyl]-4-(dimethylamino)-N-methylbut-2-enamide has a molecular weight of 478.30 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-3-pyridinyl]-4-(dimethylamino)-N-methylbut-2-enamide is sourced from PubChem (CID 71256037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).