1-[(3S)-3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidin-1-yl]prop-2-en-1-one

C13H14IN5O — CID 162728756

IUPAC1-[(3S)-3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@H](n2cc(I)c3c(N)ncnc32)C1
InChIInChI=1S/C13H14IN5O/c1-2-10(20)18-4-3-8(5-18)19-6-9(14)11-12(15)16-7-17-13(11)19/h2,6-8H,1,3-5H2,(H2,15,16,17)/t8-/m0/s1
InChIKeyUAWBHLSQHPGFLP-QMMMGPOBSA-N
MW383.19 g/mol
LogP1.58
Rot. Bonds2

About 1-[(3S)-3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidin-1-yl]prop-2-en-1-one

1-[(3S)-3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 162728756) has the molecular formula C13H14IN5O and a molecular weight of 383.19 g/mol. Its IUPAC name is 1-[(3S)-3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S)-3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID162728756
Molecular FormulaC13H14IN5O
Molecular Weight383.19 g/mol
Exact Mass383.02
IUPAC Name1-[(3S)-3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@H](n2cc(I)c3c(N)ncnc32)C1
InChIInChI=1S/C13H14IN5O/c1-2-10(20)18-4-3-8(5-18)19-6-9(14)11-12(15)16-7-17-13(11)19/h2,6-8H,1,3-5H2,(H2,15,16,17)/t8-/m0/s1
InChIKeyUAWBHLSQHPGFLP-QMMMGPOBSA-N
XLogP1.58
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.19
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[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-[2-(2-cyclopropyl-1,3-benzoxazol-5-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 162728758
1-[3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 118519689
4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]benzaldehyde
CID 145010941
1-[3-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 78137211
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-(5-phenyl-1,3-benzoxazol-2-yl)-7-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 118519818
1-[(3S)-3-[4-amino-5-[2-[2-(azetidin-1-yl)-1,3-benzoxazol-5-yl]ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 166973299
7-[3-[(E)-2-(azetidin-1-yl)ethenyl]cyclobutyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-amine
CID 166696366
1-[(3S)-3-[4-amino-5-[2-[2-(dimethylamino)-6-fluoro-1,3-benzoxazol-5-yl]ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 166973291
[3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 138617490
1-[3-[4-amino-5-[2-[2-(azetidin-1-yl)-6-fluoro-1,3-benzoxazol-5-yl]ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 170154896

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S)-3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidin-1-yl]prop-2-en-1-one (CID 162728756) is 1-[(3S)-3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S)-3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S)-3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@H](n2cc(I)c3c(N)ncnc32)C1.
What is the InChIKey of 1-[(3S)-3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is UAWBHLSQHPGFLP-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H14IN5O/c1-2-10(20)18-4-3-8(5-18)19-6-9(14)11-12(15)16-7-17-13(11)19/h2,6-8H,1,3-5H2,(H2,15,16,17)/t8-/m0/s1.
What are the key properties of 1-[(3S)-3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidin-1-yl]prop-2-en-1-one?
1-[(3S)-3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 383.19 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 162728756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).