7-(4,4-difluorocyclohexyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-amine

C12H13F2IN4 — CID 121334810

IUPAC7-(4,4-difluorocyclohexyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(I)cn2C1CCC(F)(F)CC1
InChIInChI=1S/C12H13F2IN4/c13-12(14)3-1-7(2-4-12)19-5-8(15)9-10(16)17-6-18-11(9)19/h5-7H,1-4H2,(H2,16,17,18)
InChIKeyPYPYRPCOSGIFEC-UHFFFAOYSA-N
MW378.16 g/mol
LogP3.37
Rot. Bonds1

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

7-(4,4-difluorocyclohexyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 121334810) has the molecular formula C12H13F2IN4 and a molecular weight of 378.16 g/mol. Its IUPAC name is 7-(4,4-difluorocyclohexyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-(4,4-difluorocyclohexyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID121334810
Molecular FormulaC12H13F2IN4
Molecular Weight378.16 g/mol
Exact Mass378.02
IUPAC Name7-(4,4-difluorocyclohexyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(I)cn2C1CCC(F)(F)CC1
InChIInChI=1S/C12H13F2IN4/c13-12(14)3-1-7(2-4-12)19-5-8(15)9-10(16)17-6-18-11(9)19/h5-7H,1-4H2,(H2,16,17,18)
InChIKeyPYPYRPCOSGIFEC-UHFFFAOYSA-N
XLogP3.37
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.16
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(4,4-difluorocyclohexyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-(4,4-difluorocyclohexyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-amine (CID 121334810) is 7-(4,4-difluorocyclohexyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-(4,4-difluorocyclohexyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-(4,4-difluorocyclohexyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-amine is Nc1ncnc2c1c(I)cn2C1CCC(F)(F)CC1.
What is the InChIKey of 7-(4,4-difluorocyclohexyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is PYPYRPCOSGIFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2IN4/c13-12(14)3-1-7(2-4-12)19-5-8(15)9-10(16)17-6-18-11(9)19/h5-7H,1-4H2,(H2,16,17,18).
What are the key properties of 7-(4,4-difluorocyclohexyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-amine?
7-(4,4-difluorocyclohexyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 378.16 g/mol, XLogP of 3.37, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4,4-difluorocyclohexyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 121334810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).