1-[3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]pyrrolidin-1-yl]prop-2-en-1-one

C13H15IN6O — CID 118519689

IUPAC1-[3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Cn2nc(I)c3c(N)ncnc32)C1
InChIInChI=1S/C13H15IN6O/c1-2-9(21)19-4-3-8(5-19)6-20-13-10(11(14)18-20)12(15)16-7-17-13/h2,7-8H,1,3-6H2,(H2,15,16,17)
InChIKeyHCHCOHGHGWPSBJ-UHFFFAOYSA-N
MW398.21 g/mol
LogP1.05
Rot. Bonds3

About 1-[3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 118519689) has the molecular formula C13H15IN6O and a molecular weight of 398.21 g/mol. Its IUPAC name is 1-[3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID118519689
Molecular FormulaC13H15IN6O
Molecular Weight398.21 g/mol
Exact Mass398.04
IUPAC Name1-[3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Cn2nc(I)c3c(N)ncnc32)C1
InChIInChI=1S/C13H15IN6O/c1-2-9(21)19-4-3-8(5-19)6-20-13-10(11(14)18-20)12(15)16-7-17-13/h2,7-8H,1,3-6H2,(H2,15,16,17)
InChIKeyHCHCOHGHGWPSBJ-UHFFFAOYSA-N
XLogP1.05
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.21
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclopentyl]prop-2-enamide
CID 118494379
tert-butyl 3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidine-1-carboxylate
CID 118519835
3-iodo-1-[(1-methylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 97035701
1-[3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 175353197
1-[(3S)-3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 162728756
1-[(3S)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 131733331
3-iodo-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 71217432
1-[(2R,4S)-4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 162382083
1-[(3S)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one
CID 170252655
4-amino-N-(1,3-benzoxazol-2-yl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 118519685
1-[(2R,4S)-4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-(trideuteriomethoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 170521997
1-[3-(4-amino-3-ethylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one
CID 135219177

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]pyrrolidin-1-yl]prop-2-en-1-one (CID 118519689) is 1-[3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Cn2nc(I)c3c(N)ncnc32)C1.
What is the InChIKey of 1-[3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is HCHCOHGHGWPSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IN6O/c1-2-9(21)19-4-3-8(5-19)6-20-13-10(11(14)18-20)12(15)16-7-17-13/h2,7-8H,1,3-6H2,(H2,15,16,17).
What are the key properties of 1-[3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 398.21 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 118519689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).