cis-(1S,4R)-2,2-dimethyl-4-[[5-(trifluoromethyl)-2-[[2-(3,3,3-trifluoropropoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclohexan-1-ol

C22H27F6N5O2 — CID 126500510

IUPACcis-(1S,4R)-2,2-dimethyl-4-[[5-(trifluoromethyl)-2-[[2-(3,3,3-trifluoropropoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESCC1(C)C[C@H](Nc2nc(NCc3cccnc3OCCC(F)(F)F)ncc2C(F)(F)F)CC[C@@H]1O
InChIInChI=1S/C22H27F6N5O2/c1-20(2)10-14(5-6-16(20)34)32-17-15(22(26,27)28)12-31-19(33-17)30-11-13-4-3-8-29-18(13)35-9-7-21(23,24)25/h3-4,8,12,14,16,34H,5-7,9-11H2,1-2H3,(H2,30,31,32,33)/t14-,16+/m1/s1
InChIKeyOKULDLBSZRXBPI-ZBFHGGJFSA-N
MW507.48 g/mol
LogP5.19
Rot. Bonds8

About cis-(1S,4R)-2,2-dimethyl-4-[[5-(trifluoromethyl)-2-[[2-(3,3,3-trifluoropropoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclohexan-1-ol

cis-(1S,4R)-2,2-dimethyl-4-[[5-(trifluoromethyl)-2-[[2-(3,3,3-trifluoropropoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclohexan-1-ol (PubChem CID 126500510) has the molecular formula C22H27F6N5O2 and a molecular weight of 507.48 g/mol. Its IUPAC name is cis-(1S,4R)-2,2-dimethyl-4-[[5-(trifluoromethyl)-2-[[2-(3,3,3-trifluoropropoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Namecis-(1S,4R)-2,2-dimethyl-4-[[5-(trifluoromethyl)-2-[[2-(3,3,3-trifluoropropoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclohexan-1-ol
PubChem CID126500510
Molecular FormulaC22H27F6N5O2
Molecular Weight507.48 g/mol
Exact Mass507.21
IUPAC Namecis-(1S,4R)-2,2-dimethyl-4-[[5-(trifluoromethyl)-2-[[2-(3,3,3-trifluoropropoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESCC1(C)C[C@H](Nc2nc(NCc3cccnc3OCCC(F)(F)F)ncc2C(F)(F)F)CC[C@@H]1O
InChIInChI=1S/C22H27F6N5O2/c1-20(2)10-14(5-6-16(20)34)32-17-15(22(26,27)28)12-31-19(33-17)30-11-13-4-3-8-29-18(13)35-9-7-21(23,24)25/h3-4,8,12,14,16,34H,5-7,9-11H2,1-2H3,(H2,30,31,32,33)/t14-,16+/m1/s1
InChIKeyOKULDLBSZRXBPI-ZBFHGGJFSA-N
XLogP5.19
TPSA92.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.48
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze cis-(1S,4R)-2,2-dimethyl-4-[[5-(trifluoromethyl)-2-[[2-(3,3,3-trifluoropropoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,4R)-2,2-dimethyl-4-[[5-(trifluoromethyl)-2-[[2-(3,3,3-trifluoropropoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The IUPAC name of cis-(1S,4R)-2,2-dimethyl-4-[[5-(trifluoromethyl)-2-[[2-(3,3,3-trifluoropropoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclohexan-1-ol (CID 126500510) is cis-(1S,4R)-2,2-dimethyl-4-[[5-(trifluoromethyl)-2-[[2-(3,3,3-trifluoropropoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for cis-(1S,4R)-2,2-dimethyl-4-[[5-(trifluoromethyl)-2-[[2-(3,3,3-trifluoropropoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The canonical SMILES for cis-(1S,4R)-2,2-dimethyl-4-[[5-(trifluoromethyl)-2-[[2-(3,3,3-trifluoropropoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclohexan-1-ol is CC1(C)C[C@H](Nc2nc(NCc3cccnc3OCCC(F)(F)F)ncc2C(F)(F)F)CC[C@@H]1O.
What is the InChIKey of cis-(1S,4R)-2,2-dimethyl-4-[[5-(trifluoromethyl)-2-[[2-(3,3,3-trifluoropropoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The InChIKey is OKULDLBSZRXBPI-ZBFHGGJFSA-N. The full InChI is InChI=1S/C22H27F6N5O2/c1-20(2)10-14(5-6-16(20)34)32-17-15(22(26,27)28)12-31-19(33-17)30-11-13-4-3-8-29-18(13)35-9-7-21(23,24)25/h3-4,8,12,14,16,34H,5-7,9-11H2,1-2H3,(H2,30,31,32,33)/t14-,16+/m1/s1.
What are the key properties of cis-(1S,4R)-2,2-dimethyl-4-[[5-(trifluoromethyl)-2-[[2-(3,3,3-trifluoropropoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclohexan-1-ol?
cis-(1S,4R)-2,2-dimethyl-4-[[5-(trifluoromethyl)-2-[[2-(3,3,3-trifluoropropoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclohexan-1-ol has a molecular weight of 507.48 g/mol, XLogP of 5.19, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,4R)-2,2-dimethyl-4-[[5-(trifluoromethyl)-2-[[2-(3,3,3-trifluoropropoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 126500510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).