7-(1-cyclopropylprop-2-ynyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-amine

C12H11IN4 — CID 134518922

IUPAC7-(1-cyclopropylprop-2-ynyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-amine
SMILESC#CC(C1CC1)n1cc(I)c2c(N)ncnc21
InChIInChI=1S/C12H11IN4/c1-2-9(7-3-4-7)17-5-8(13)10-11(14)15-6-16-12(10)17/h1,5-7,9H,3-4H2,(H2,14,15,16)
InChIKeyQRSFBOGFCQONSW-UHFFFAOYSA-N
MW338.15 g/mol
LogP2.20
Rot. Bonds2

About 7-(1-cyclopropylprop-2-ynyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-amine

7-(1-cyclopropylprop-2-ynyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 134518922) has the molecular formula C12H11IN4 and a molecular weight of 338.15 g/mol. Its IUPAC name is 7-(1-cyclopropylprop-2-ynyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-(1-cyclopropylprop-2-ynyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID134518922
Molecular FormulaC12H11IN4
Molecular Weight338.15 g/mol
Exact Mass338.00
IUPAC Name7-(1-cyclopropylprop-2-ynyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-amine
SMILESC#CC(C1CC1)n1cc(I)c2c(N)ncnc21
InChIInChI=1S/C12H11IN4/c1-2-9(7-3-4-7)17-5-8(13)10-11(14)15-6-16-12(10)17/h1,5-7,9H,3-4H2,(H2,14,15,16)
InChIKeyQRSFBOGFCQONSW-UHFFFAOYSA-N
XLogP2.20
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.15
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-iodo-7-prop-2-ynylpyrrolo[2,3-d]pyrimidin-4-amine
CID 134518834
7-ethyl-5-iodopyrrolo[2,3-d]pyrimidin-4-amine
CID 68784661
5-iodo-7-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 176888439
5-iodo-7-(pyrrolidin-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 154465619
7-[4-(1,1-dioxo-1,4-thiazinan-4-yl)cyclohexyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-amine
CID 70975742
(2R,3R,4R)-2-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 11689081
sodium;3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclobutan-1-one;periodate
CID 158702381
3-iodo-1-prop-2-ynylpyrazolo[3,4-d]pyrimidin-4-amine
CID 155672394
7-[3-[(E)-2-(azetidin-1-yl)ethenyl]cyclobutyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-amine
CID 166696366
(2S,3R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 154810042
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

Frequently Asked Questions

What is the IUPAC name of 7-(1-cyclopropylprop-2-ynyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-(1-cyclopropylprop-2-ynyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-amine (CID 134518922) is 7-(1-cyclopropylprop-2-ynyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-(1-cyclopropylprop-2-ynyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-(1-cyclopropylprop-2-ynyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-amine is C#CC(C1CC1)n1cc(I)c2c(N)ncnc21.
What is the InChIKey of 7-(1-cyclopropylprop-2-ynyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is QRSFBOGFCQONSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11IN4/c1-2-9(7-3-4-7)17-5-8(13)10-11(14)15-6-16-12(10)17/h1,5-7,9H,3-4H2,(H2,14,15,16).
What are the key properties of 7-(1-cyclopropylprop-2-ynyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-amine?
7-(1-cyclopropylprop-2-ynyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 338.15 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-cyclopropylprop-2-ynyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 134518922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).