trans-(1R,3R)-3-[[2-[[4-(difluoromethoxy)cyclohexyl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol

C17H26F2N4O2 — CID 141347190

IUPACtrans-(1R,3R)-3-[[2-[[4-(difluoromethoxy)cyclohexyl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESO[C@@H]1CCC[C@@H](Nc2ccnc(NC3CCC(OC(F)F)CC3)n2)C1
InChIInChI=1S/C17H26F2N4O2/c18-16(19)25-14-6-4-11(5-7-14)22-17-20-9-8-15(23-17)21-12-2-1-3-13(24)10-12/h8-9,11-14,16,24H,1-7,10H2,(H2,20,21,22,23)/t11?,12-,13-,14?/m1/s1
InChIKeyBSDXRXGGZFFXJR-CEUNDQEZSA-N
MW356.42 g/mol
LogP3.15
Rot. Bonds6

About trans-(1R,3R)-3-[[2-[[4-(difluoromethoxy)cyclohexyl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol

trans-(1R,3R)-3-[[2-[[4-(difluoromethoxy)cyclohexyl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol (PubChem CID 141347190) has the molecular formula C17H26F2N4O2 and a molecular weight of 356.42 g/mol. Its IUPAC name is trans-(1R,3R)-3-[[2-[[4-(difluoromethoxy)cyclohexyl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1R,3R)-3-[[2-[[4-(difluoromethoxy)cyclohexyl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol
PubChem CID141347190
Molecular FormulaC17H26F2N4O2
Molecular Weight356.42 g/mol
Exact Mass356.20
IUPAC Nametrans-(1R,3R)-3-[[2-[[4-(difluoromethoxy)cyclohexyl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESO[C@@H]1CCC[C@@H](Nc2ccnc(NC3CCC(OC(F)F)CC3)n2)C1
InChIInChI=1S/C17H26F2N4O2/c18-16(19)25-14-6-4-11(5-7-14)22-17-20-9-8-15(23-17)21-12-2-1-3-13(24)10-12/h8-9,11-14,16,24H,1-7,10H2,(H2,20,21,22,23)/t11?,12-,13-,14?/m1/s1
InChIKeyBSDXRXGGZFFXJR-CEUNDQEZSA-N
XLogP3.15
TPSA79.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze trans-(1R,3R)-3-[[2-[[4-(difluoromethoxy)cyclohexyl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[[2-[[4-(difluoromethoxy)cyclohexyl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The IUPAC name of trans-(1R,3R)-3-[[2-[[4-(difluoromethoxy)cyclohexyl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol (CID 141347190) is trans-(1R,3R)-3-[[2-[[4-(difluoromethoxy)cyclohexyl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for trans-(1R,3R)-3-[[2-[[4-(difluoromethoxy)cyclohexyl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The canonical SMILES for trans-(1R,3R)-3-[[2-[[4-(difluoromethoxy)cyclohexyl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol is O[C@@H]1CCC[C@@H](Nc2ccnc(NC3CCC(OC(F)F)CC3)n2)C1.
What is the InChIKey of trans-(1R,3R)-3-[[2-[[4-(difluoromethoxy)cyclohexyl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The InChIKey is BSDXRXGGZFFXJR-CEUNDQEZSA-N. The full InChI is InChI=1S/C17H26F2N4O2/c18-16(19)25-14-6-4-11(5-7-14)22-17-20-9-8-15(23-17)21-12-2-1-3-13(24)10-12/h8-9,11-14,16,24H,1-7,10H2,(H2,20,21,22,23)/t11?,12-,13-,14?/m1/s1.
What are the key properties of trans-(1R,3R)-3-[[2-[[4-(difluoromethoxy)cyclohexyl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol?
trans-(1R,3R)-3-[[2-[[4-(difluoromethoxy)cyclohexyl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol has a molecular weight of 356.42 g/mol, XLogP of 3.15, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-[[2-[[4-(difluoromethoxy)cyclohexyl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 141347190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).