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

C14H17IN6O2 — CID 170521997

IUPAC1-[(2R,4S)-4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-(trideuteriomethoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILES[2H]C([2H])([2H])OC[C@H]1C[C@H](n2nc(I)c3c(N)ncnc32)CN1C(=O)C=C
InChIInChI=1S/C14H17IN6O2/c1-3-10(22)20-5-8(4-9(20)6-23-2)21-14-11(12(15)19-21)13(16)17-7-18-14/h3,7-9H,1,4-6H2,2H3,(H2,16,17,18)/t8-,9+/m0/s1/i2D3
InChIKeyWIFVTCBMOKMTRH-XURXTBIISA-N
MW431.25 g/mol
LogP0.99
Rot. Bonds5

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

1-[(2R,4S)-4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-(trideuteriomethoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 170521997) has the molecular formula C14H17IN6O2 and a molecular weight of 431.25 g/mol. Its IUPAC name is 1-[(2R,4S)-4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-(trideuteriomethoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2R,4S)-4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-(trideuteriomethoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID170521997
Molecular FormulaC14H17IN6O2
Molecular Weight431.25 g/mol
Exact Mass431.06
IUPAC Name1-[(2R,4S)-4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-(trideuteriomethoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILES[2H]C([2H])([2H])OC[C@H]1C[C@H](n2nc(I)c3c(N)ncnc32)CN1C(=O)C=C
InChIInChI=1S/C14H17IN6O2/c1-3-10(22)20-5-8(4-9(20)6-23-2)21-14-11(12(15)19-21)13(16)17-7-18-14/h3,7-9H,1,4-6H2,2H3,(H2,16,17,18)/t8-,9+/m0/s1/i2D3
InChIKeyWIFVTCBMOKMTRH-XURXTBIISA-N
XLogP0.99
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.25
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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-[(2R,4S)-4-[4-amino-3-[2-(2,3-dimethylbenzimidazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 162382085
1-[(2R)-4-[4-amino-3-[2-(2,3-dimethylbenzimidazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 170389518
1-[(2R)-4-[4-amino-3-[2-(1-ethyl-6,7-difluorobenzimidazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 170393528
1-[(2R)-4-[4-amino-3-[2-(4,6-difluoro-2-methylindazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 170388288
tert-butyl (2R,4S)-4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-(cyanomethyl)pyrrolidine-1-carboxylate
CID 170521979
1-[(2R)-4-[4-amino-3-[2-(4,6-difluoro-2-methyl-1H-benzimidazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 170392341
1-[(2R)-4-[4-amino-3-[2-[6-chloro-1-(difluoromethyl)-2-methylbenzimidazol-5-yl]ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 170388672
1-[(2R)-4-[4-amino-3-[2-(2-methyl-3H-benzimidazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(2-methoxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 170387924
1-[3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 118519689
3-iodo-1-[(5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride
CID 162382338
tert-butyl (2R,4S)-4-[4-amino-3-(2-trimethylsilylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 162382313

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S)-4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-(trideuteriomethoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 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) is 1-[(2R,4S)-4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-(trideuteriomethoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2R,4S)-4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-(trideuteriomethoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2R,4S)-4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-(trideuteriomethoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one is [2H]C([2H])([2H])OC[C@H]1C[C@H](n2nc(I)c3c(N)ncnc32)CN1C(=O)C=C.
What is the InChIKey of 1-[(2R,4S)-4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-(trideuteriomethoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is WIFVTCBMOKMTRH-XURXTBIISA-N. The full InChI is InChI=1S/C14H17IN6O2/c1-3-10(22)20-5-8(4-9(20)6-23-2)21-14-11(12(15)19-21)13(16)17-7-18-14/h3,7-9H,1,4-6H2,2H3,(H2,16,17,18)/t8-,9+/m0/s1/i2D3.
What are the key properties of 1-[(2R,4S)-4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-(trideuteriomethoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
1-[(2R,4S)-4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-(trideuteriomethoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 431.25 g/mol, XLogP of 0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S)-4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-(trideuteriomethoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 170521997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).