cis-(1S,3R)-3-[[2-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]amino]cyclohexan-1-ol

C16H24F2N4O — CID 141347202

IUPACcis-(1S,3R)-3-[[2-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESO[C@H]1CCC[C@@H](Nc2ccnc(NC3CCC(F)(F)CC3)n2)C1
InChIInChI=1S/C16H24F2N4O/c17-16(18)7-4-11(5-8-16)21-15-19-9-6-14(22-15)20-12-2-1-3-13(23)10-12/h6,9,11-13,23H,1-5,7-8,10H2,(H2,19,20,21,22)/t12-,13+/m1/s1
InChIKeyCWTIBMNXOQJPMP-OLZOCXBDSA-N
MW326.39 g/mol
LogP3.18
Rot. Bonds4

About cis-(1S,3R)-3-[[2-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]amino]cyclohexan-1-ol

cis-(1S,3R)-3-[[2-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]amino]cyclohexan-1-ol (PubChem CID 141347202) has the molecular formula C16H24F2N4O and a molecular weight of 326.39 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[2-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Namecis-(1S,3R)-3-[[2-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]amino]cyclohexan-1-ol
PubChem CID141347202
Molecular FormulaC16H24F2N4O
Molecular Weight326.39 g/mol
Exact Mass326.19
IUPAC Namecis-(1S,3R)-3-[[2-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESO[C@H]1CCC[C@@H](Nc2ccnc(NC3CCC(F)(F)CC3)n2)C1
InChIInChI=1S/C16H24F2N4O/c17-16(18)7-4-11(5-8-16)21-15-19-9-6-14(22-15)20-12-2-1-3-13(23)10-12/h6,9,11-13,23H,1-5,7-8,10H2,(H2,19,20,21,22)/t12-,13+/m1/s1
InChIKeyCWTIBMNXOQJPMP-OLZOCXBDSA-N
XLogP3.18
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze cis-(1S,3R)-3-[[2-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]amino]cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[[2-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The IUPAC name of cis-(1S,3R)-3-[[2-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]amino]cyclohexan-1-ol (CID 141347202) is cis-(1S,3R)-3-[[2-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for cis-(1S,3R)-3-[[2-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The canonical SMILES for cis-(1S,3R)-3-[[2-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]amino]cyclohexan-1-ol is O[C@H]1CCC[C@@H](Nc2ccnc(NC3CCC(F)(F)CC3)n2)C1.
What is the InChIKey of cis-(1S,3R)-3-[[2-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The InChIKey is CWTIBMNXOQJPMP-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H24F2N4O/c17-16(18)7-4-11(5-8-16)21-15-19-9-6-14(22-15)20-12-2-1-3-13(23)10-12/h6,9,11-13,23H,1-5,7-8,10H2,(H2,19,20,21,22)/t12-,13+/m1/s1.
What are the key properties of cis-(1S,3R)-3-[[2-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]amino]cyclohexan-1-ol?
cis-(1S,3R)-3-[[2-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]amino]cyclohexan-1-ol has a molecular weight of 326.39 g/mol, XLogP of 3.18, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[[2-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 141347202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).