4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[[5-(4-fluorophenoxy)-2-pyridinyl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol

C28H25F4N5O2 — CID 72705469

IUPAC4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[[5-(4-fluorophenoxy)-2-pyridinyl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol
SMILESOC1CCC(Nc2nc(Nc3ccc(Oc4ccc(F)cc4)cn3)cc(C(F)(F)c3ccc(F)cc3)n2)CC1
InChIInChI=1S/C28H25F4N5O2/c29-18-3-1-17(2-4-18)28(31,32)24-15-26(37-27(35-24)34-20-7-9-21(38)10-8-20)36-25-14-13-23(16-33-25)39-22-11-5-19(30)6-12-22/h1-6,11-16,20-21,38H,7-10H2,(H2,33,34,35,36,37)
InChIKeyWBODIWMNQZMUKS-UHFFFAOYSA-N
MW539.53 g/mol
LogP6.54
Rot. Bonds8

About 4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[[5-(4-fluorophenoxy)-2-pyridinyl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol

4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[[5-(4-fluorophenoxy)-2-pyridinyl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol (PubChem CID 72705469) has the molecular formula C28H25F4N5O2 and a molecular weight of 539.53 g/mol. Its IUPAC name is 4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[[5-(4-fluorophenoxy)-2-pyridinyl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[[5-(4-fluorophenoxy)-2-pyridinyl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol
PubChem CID72705469
Molecular FormulaC28H25F4N5O2
Molecular Weight539.53 g/mol
Exact Mass539.19
IUPAC Name4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[[5-(4-fluorophenoxy)-2-pyridinyl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol
SMILESOC1CCC(Nc2nc(Nc3ccc(Oc4ccc(F)cc4)cn3)cc(C(F)(F)c3ccc(F)cc3)n2)CC1
InChIInChI=1S/C28H25F4N5O2/c29-18-3-1-17(2-4-18)28(31,32)24-15-26(37-27(35-24)34-20-7-9-21(38)10-8-20)36-25-14-13-23(16-33-25)39-22-11-5-19(30)6-12-22/h1-6,11-16,20-21,38H,7-10H2,(H2,33,34,35,36,37)
InChIKeyWBODIWMNQZMUKS-UHFFFAOYSA-N
XLogP6.54
TPSA92.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.53
LogP ≤ 56.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[[5-(4-fluorophenoxy)-2-pyridinyl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[[5-(4-fluorophenoxy)-2-pyridinyl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol (CID 72705469) is 4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[[5-(4-fluorophenoxy)-2-pyridinyl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[[5-(4-fluorophenoxy)-2-pyridinyl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[[5-(4-fluorophenoxy)-2-pyridinyl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol is OC1CCC(Nc2nc(Nc3ccc(Oc4ccc(F)cc4)cn3)cc(C(F)(F)c3ccc(F)cc3)n2)CC1.
What is the InChIKey of 4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[[5-(4-fluorophenoxy)-2-pyridinyl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol?
The InChIKey is WBODIWMNQZMUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F4N5O2/c29-18-3-1-17(2-4-18)28(31,32)24-15-26(37-27(35-24)34-20-7-9-21(38)10-8-20)36-25-14-13-23(16-33-25)39-22-11-5-19(30)6-12-22/h1-6,11-16,20-21,38H,7-10H2,(H2,33,34,35,36,37).
What are the key properties of 4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[[5-(4-fluorophenoxy)-2-pyridinyl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol?
4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[[5-(4-fluorophenoxy)-2-pyridinyl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol has a molecular weight of 539.53 g/mol, XLogP of 6.54, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[[5-(4-fluorophenoxy)-2-pyridinyl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 72705469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).