5-(1-cyclopropylethyl)-N-[(1R)-3-(imino-λ3-iodanyl)cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C17H24IN5 — CID 166016268

IUPAC5-(1-cyclopropylethyl)-N-[(1R)-3-(imino-λ3-iodanyl)cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILES[H]/N=I/C1CCC[C@@H](Nc2ncnc3[nH]cc(C(C)C4CC4)c23)C1
InChIInChI=1S/C17H24IN5/c1-10(11-5-6-11)14-8-20-16-15(14)17(22-9-21-16)23-13-4-2-3-12(7-13)18-19/h8-13,19H,2-7H2,1H3,(H2,20,21,22,23)/t10?,12?,13-/m1/s1
InChIKeyZPXSNQJQODEDFY-KGPNIALWSA-N
MW425.32 g/mol
LogP4.93
Rot. Bonds5

About 5-(1-cyclopropylethyl)-N-[(1R)-3-(imino-λ3-iodanyl)cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

5-(1-cyclopropylethyl)-N-[(1R)-3-(imino-λ3-iodanyl)cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 166016268) has the molecular formula C17H24IN5 and a molecular weight of 425.32 g/mol. Its IUPAC name is 5-(1-cyclopropylethyl)-N-[(1R)-3-(imino-λ3-iodanyl)cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-(1-cyclopropylethyl)-N-[(1R)-3-(imino-λ3-iodanyl)cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID166016268
Molecular FormulaC17H24IN5
Molecular Weight425.32 g/mol
Exact Mass425.11
IUPAC Name5-(1-cyclopropylethyl)-N-[(1R)-3-(imino-λ3-iodanyl)cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILES[H]/N=I/C1CCC[C@@H](Nc2ncnc3[nH]cc(C(C)C4CC4)c23)C1
InChIInChI=1S/C17H24IN5/c1-10(11-5-6-11)14-8-20-16-15(14)17(22-9-21-16)23-13-4-2-3-12(7-13)18-19/h8-13,19H,2-7H2,1H3,(H2,20,21,22,23)/t10?,12?,13-/m1/s1
InChIKeyZPXSNQJQODEDFY-KGPNIALWSA-N
XLogP4.93
TPSA77.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.32
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1-cyclopropylethyl)-N-[(1R)-3-(imino-λ3-iodanyl)cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5-(1-cyclopropylethyl)-N-[(1R)-3-(imino-λ3-iodanyl)cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 166016268) is 5-(1-cyclopropylethyl)-N-[(1R)-3-(imino-λ3-iodanyl)cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-(1-cyclopropylethyl)-N-[(1R)-3-(imino-λ3-iodanyl)cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-(1-cyclopropylethyl)-N-[(1R)-3-(imino-λ3-iodanyl)cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is [H]/N=I/C1CCC[C@@H](Nc2ncnc3[nH]cc(C(C)C4CC4)c23)C1.
What is the InChIKey of 5-(1-cyclopropylethyl)-N-[(1R)-3-(imino-λ3-iodanyl)cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is ZPXSNQJQODEDFY-KGPNIALWSA-N. The full InChI is InChI=1S/C17H24IN5/c1-10(11-5-6-11)14-8-20-16-15(14)17(22-9-21-16)23-13-4-2-3-12(7-13)18-19/h8-13,19H,2-7H2,1H3,(H2,20,21,22,23)/t10?,12?,13-/m1/s1.
What are the key properties of 5-(1-cyclopropylethyl)-N-[(1R)-3-(imino-λ3-iodanyl)cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
5-(1-cyclopropylethyl)-N-[(1R)-3-(imino-λ3-iodanyl)cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 425.32 g/mol, XLogP of 4.93, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-cyclopropylethyl)-N-[(1R)-3-(imino-λ3-iodanyl)cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 166016268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).