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

C18H28F2N4O2 — CID 141409544

IUPACtrans-(1R,3R)-3-[[2-[[4-(difluoromethoxy)cyclohexyl]amino]pyrimidin-4-yl]amino]cycloheptan-1-ol
SMILESO[C@@H]1CCCC[C@@H](Nc2ccnc(NC3CCC(OC(F)F)CC3)n2)C1
InChIInChI=1S/C18H28F2N4O2/c19-17(20)26-15-7-5-12(6-8-15)23-18-21-10-9-16(24-18)22-13-3-1-2-4-14(25)11-13/h9-10,12-15,17,25H,1-8,11H2,(H2,21,22,23,24)/t12?,13-,14-,15?/m1/s1
InChIKeyCMWXQOHLMCCLMJ-PIOWNMBXSA-N
MW370.44 g/mol
LogP3.54
Rot. Bonds6

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

trans-(1R,3R)-3-[[2-[[4-(difluoromethoxy)cyclohexyl]amino]pyrimidin-4-yl]amino]cycloheptan-1-ol (PubChem CID 141409544) has the molecular formula C18H28F2N4O2 and a molecular weight of 370.44 g/mol. Its IUPAC name is trans-(1R,3R)-3-[[2-[[4-(difluoromethoxy)cyclohexyl]amino]pyrimidin-4-yl]amino]cycloheptan-1-ol.

Molecular Properties

Compound Nametrans-(1R,3R)-3-[[2-[[4-(difluoromethoxy)cyclohexyl]amino]pyrimidin-4-yl]amino]cycloheptan-1-ol
PubChem CID141409544
Molecular FormulaC18H28F2N4O2
Molecular Weight370.44 g/mol
Exact Mass370.22
IUPAC Nametrans-(1R,3R)-3-[[2-[[4-(difluoromethoxy)cyclohexyl]amino]pyrimidin-4-yl]amino]cycloheptan-1-ol
SMILESO[C@@H]1CCCC[C@@H](Nc2ccnc(NC3CCC(OC(F)F)CC3)n2)C1
InChIInChI=1S/C18H28F2N4O2/c19-17(20)26-15-7-5-12(6-8-15)23-18-21-10-9-16(24-18)22-13-3-1-2-4-14(25)11-13/h9-10,12-15,17,25H,1-8,11H2,(H2,21,22,23,24)/t12?,13-,14-,15?/m1/s1
InChIKeyCMWXQOHLMCCLMJ-PIOWNMBXSA-N
XLogP3.54
TPSA79.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.44
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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]cycloheptan-1-ol?
The IUPAC name of trans-(1R,3R)-3-[[2-[[4-(difluoromethoxy)cyclohexyl]amino]pyrimidin-4-yl]amino]cycloheptan-1-ol (CID 141409544) is trans-(1R,3R)-3-[[2-[[4-(difluoromethoxy)cyclohexyl]amino]pyrimidin-4-yl]amino]cycloheptan-1-ol.
What is the SMILES notation for trans-(1R,3R)-3-[[2-[[4-(difluoromethoxy)cyclohexyl]amino]pyrimidin-4-yl]amino]cycloheptan-1-ol?
The canonical SMILES for trans-(1R,3R)-3-[[2-[[4-(difluoromethoxy)cyclohexyl]amino]pyrimidin-4-yl]amino]cycloheptan-1-ol is O[C@@H]1CCCC[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]cycloheptan-1-ol?
The InChIKey is CMWXQOHLMCCLMJ-PIOWNMBXSA-N. The full InChI is InChI=1S/C18H28F2N4O2/c19-17(20)26-15-7-5-12(6-8-15)23-18-21-10-9-16(24-18)22-13-3-1-2-4-14(25)11-13/h9-10,12-15,17,25H,1-8,11H2,(H2,21,22,23,24)/t12?,13-,14-,15?/m1/s1.
What are the key properties of trans-(1R,3R)-3-[[2-[[4-(difluoromethoxy)cyclohexyl]amino]pyrimidin-4-yl]amino]cycloheptan-1-ol?
trans-(1R,3R)-3-[[2-[[4-(difluoromethoxy)cyclohexyl]amino]pyrimidin-4-yl]amino]cycloheptan-1-ol has a molecular weight of 370.44 g/mol, XLogP of 3.54, 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]cycloheptan-1-ol is sourced from PubChem (CID 141409544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).