3-iodo-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine

C16H16IN5 — CID 160661826

IUPAC3-iodo-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(I)nn2Cc1ccc2c(c1)CCCC2
InChIInChI=1S/C16H16IN5/c17-14-13-15(18)19-9-20-16(13)22(21-14)8-10-5-6-11-3-1-2-4-12(11)7-10/h5-7,9H,1-4,8H2,(H2,18,19,20)
InChIKeyYTFHRXGXXPDAJJ-UHFFFAOYSA-N
MW405.24 g/mol
LogP2.94
Rot. Bonds2

About 3-iodo-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine

3-iodo-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 160661826) has the molecular formula C16H16IN5 and a molecular weight of 405.24 g/mol. Its IUPAC name is 3-iodo-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-iodo-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID160661826
Molecular FormulaC16H16IN5
Molecular Weight405.24 g/mol
Exact Mass405.05
IUPAC Name3-iodo-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(I)nn2Cc1ccc2c(c1)CCCC2
InChIInChI=1S/C16H16IN5/c17-14-13-15(18)19-9-20-16(13)22(21-14)8-10-5-6-11-3-1-2-4-12(11)7-10/h5-7,9H,1-4,8H2,(H2,18,19,20)
InChIKeyYTFHRXGXXPDAJJ-UHFFFAOYSA-N
XLogP2.94
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.24
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-iodo-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 160661826) is 3-iodo-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-iodo-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-iodo-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2c1c(I)nn2Cc1ccc2c(c1)CCCC2.
What is the InChIKey of 3-iodo-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is YTFHRXGXXPDAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16IN5/c17-14-13-15(18)19-9-20-16(13)22(21-14)8-10-5-6-11-3-1-2-4-12(11)7-10/h5-7,9H,1-4,8H2,(H2,18,19,20).
What are the key properties of 3-iodo-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
3-iodo-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 405.24 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 160661826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).