4-[5-bromo-2-[1-(difluoromethoxy)propan-2-ylamino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol

C16H21BrF2N4O2 — CID 137379954

IUPAC4-[5-bromo-2-[1-(difluoromethoxy)propan-2-ylamino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
SMILESCC(COC(F)F)Nc1ncc2c(Br)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C16H21BrF2N4O2/c1-9(8-25-15(18)19)21-16-20-6-12-13(17)7-23(14(12)22-16)10-2-4-11(24)5-3-10/h6-7,9-11,15,24H,2-5,8H2,1H3,(H,20,21,22)
InChIKeyZCKKSRFKMAYURH-UHFFFAOYSA-N
MW419.27 g/mol
LogP3.71
Rot. Bonds6

About 4-[5-bromo-2-[1-(difluoromethoxy)propan-2-ylamino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol

4-[5-bromo-2-[1-(difluoromethoxy)propan-2-ylamino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (PubChem CID 137379954) has the molecular formula C16H21BrF2N4O2 and a molecular weight of 419.27 g/mol. Its IUPAC name is 4-[5-bromo-2-[1-(difluoromethoxy)propan-2-ylamino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[5-bromo-2-[1-(difluoromethoxy)propan-2-ylamino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
PubChem CID137379954
Molecular FormulaC16H21BrF2N4O2
Molecular Weight419.27 g/mol
Exact Mass418.08
IUPAC Name4-[5-bromo-2-[1-(difluoromethoxy)propan-2-ylamino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
SMILESCC(COC(F)F)Nc1ncc2c(Br)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C16H21BrF2N4O2/c1-9(8-25-15(18)19)21-16-20-6-12-13(17)7-23(14(12)22-16)10-2-4-11(24)5-3-10/h6-7,9-11,15,24H,2-5,8H2,1H3,(H,20,21,22)
InChIKeyZCKKSRFKMAYURH-UHFFFAOYSA-N
XLogP3.71
TPSA72.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.27
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-2-[1-(difluoromethoxy)propan-2-ylamino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The IUPAC name of 4-[5-bromo-2-[1-(difluoromethoxy)propan-2-ylamino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (CID 137379954) is 4-[5-bromo-2-[1-(difluoromethoxy)propan-2-ylamino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[5-bromo-2-[1-(difluoromethoxy)propan-2-ylamino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[5-bromo-2-[1-(difluoromethoxy)propan-2-ylamino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is CC(COC(F)F)Nc1ncc2c(Br)cn(C3CCC(O)CC3)c2n1.
What is the InChIKey of 4-[5-bromo-2-[1-(difluoromethoxy)propan-2-ylamino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The InChIKey is ZCKKSRFKMAYURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrF2N4O2/c1-9(8-25-15(18)19)21-16-20-6-12-13(17)7-23(14(12)22-16)10-2-4-11(24)5-3-10/h6-7,9-11,15,24H,2-5,8H2,1H3,(H,20,21,22).
What are the key properties of 4-[5-bromo-2-[1-(difluoromethoxy)propan-2-ylamino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
4-[5-bromo-2-[1-(difluoromethoxy)propan-2-ylamino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol has a molecular weight of 419.27 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromo-2-[1-(difluoromethoxy)propan-2-ylamino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 137379954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).