4-chloro-7-(4,4-difluorocyclohexyl)-5-iodopyrrolo[2,3-d]pyrimidine

C12H11ClF2IN3 — CID 121334806

IUPAC4-chloro-7-(4,4-difluorocyclohexyl)-5-iodopyrrolo[2,3-d]pyrimidine
SMILESFC1(F)CCC(n2cc(I)c3c(Cl)ncnc32)CC1
InChIInChI=1S/C12H11ClF2IN3/c13-10-9-8(16)5-19(11(9)18-6-17-10)7-1-3-12(14,15)4-2-7/h5-7H,1-4H2
InChIKeyUZYCCNSWTAUBOL-UHFFFAOYSA-N
MW397.59 g/mol
LogP4.44
Rot. Bonds1

About 4-chloro-7-(4,4-difluorocyclohexyl)-5-iodopyrrolo[2,3-d]pyrimidine

4-chloro-7-(4,4-difluorocyclohexyl)-5-iodopyrrolo[2,3-d]pyrimidine (PubChem CID 121334806) has the molecular formula C12H11ClF2IN3 and a molecular weight of 397.59 g/mol. Its IUPAC name is 4-chloro-7-(4,4-difluorocyclohexyl)-5-iodopyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-7-(4,4-difluorocyclohexyl)-5-iodopyrrolo[2,3-d]pyrimidine
PubChem CID121334806
Molecular FormulaC12H11ClF2IN3
Molecular Weight397.59 g/mol
Exact Mass396.97
IUPAC Name4-chloro-7-(4,4-difluorocyclohexyl)-5-iodopyrrolo[2,3-d]pyrimidine
SMILESFC1(F)CCC(n2cc(I)c3c(Cl)ncnc32)CC1
InChIInChI=1S/C12H11ClF2IN3/c13-10-9-8(16)5-19(11(9)18-6-17-10)7-1-3-12(14,15)4-2-7/h5-7H,1-4H2
InChIKeyUZYCCNSWTAUBOL-UHFFFAOYSA-N
XLogP4.44
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.59
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-(4,4-difluorocyclohexyl)-5-iodopyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-chloro-7-(4,4-difluorocyclohexyl)-5-iodopyrrolo[2,3-d]pyrimidine (CID 121334806) is 4-chloro-7-(4,4-difluorocyclohexyl)-5-iodopyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-chloro-7-(4,4-difluorocyclohexyl)-5-iodopyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-chloro-7-(4,4-difluorocyclohexyl)-5-iodopyrrolo[2,3-d]pyrimidine is FC1(F)CCC(n2cc(I)c3c(Cl)ncnc32)CC1.
What is the InChIKey of 4-chloro-7-(4,4-difluorocyclohexyl)-5-iodopyrrolo[2,3-d]pyrimidine?
The InChIKey is UZYCCNSWTAUBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF2IN3/c13-10-9-8(16)5-19(11(9)18-6-17-10)7-1-3-12(14,15)4-2-7/h5-7H,1-4H2.
What are the key properties of 4-chloro-7-(4,4-difluorocyclohexyl)-5-iodopyrrolo[2,3-d]pyrimidine?
4-chloro-7-(4,4-difluorocyclohexyl)-5-iodopyrrolo[2,3-d]pyrimidine has a molecular weight of 397.59 g/mol, XLogP of 4.44, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-(4,4-difluorocyclohexyl)-5-iodopyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 121334806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).