ethane;2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;1-[4-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone

C44H54F6N12O3 — CID 144740256

IUPACethane;2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;1-[4-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone
SMILESCC.CC(=O)N1CCC(c2cc(Nc3cc(C(F)(F)F)ccn3)nc(N3CC4CC3CO4)n2)CC1.FC(F)(F)c1ccnc(Nc2cc(C3CCNCC3)nc(N3CC4CC3CO4)n2)c1
InChIInChI=1S/C22H25F3N6O2.C20H23F3N6O.C2H6/c1-13(32)30-6-3-14(4-7-30)18-10-20(28-19-8-15(2-5-26-19)22(23,24)25)29-21(27-18)31-11-17-9-16(31)12-33-17;21-20(22,23)13-3-6-25-17(7-13)27-18-9-16(12-1-4-24-5-2-12)26-19(28-18)29-10-15-8-14(29)11-30-15;1-2/h2,5,8,10,14,16-17H,3-4,6-7,9,11-12H2,1H3,(H,26,27,28,29);3,6-7,9,12,14-15,24H,1-2,4-5,8,10-11H2,(H,25,26,27,28);1-2H3
InChIKeyGEUDIUSBQJQFKC-UHFFFAOYSA-N
MW912.98 g/mol
LogP7.44
Rot. Bonds8

About ethane;2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;1-[4-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone

ethane;2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;1-[4-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone (PubChem CID 144740256) has the molecular formula C44H54F6N12O3 and a molecular weight of 912.98 g/mol. Its IUPAC name is ethane;2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;1-[4-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Nameethane;2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;1-[4-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone
PubChem CID144740256
Molecular FormulaC44H54F6N12O3
Molecular Weight912.98 g/mol
Exact Mass912.43
IUPAC Nameethane;2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;1-[4-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone
SMILESCC.CC(=O)N1CCC(c2cc(Nc3cc(C(F)(F)F)ccn3)nc(N3CC4CC3CO4)n2)CC1.FC(F)(F)c1ccnc(Nc2cc(C3CCNCC3)nc(N3CC4CC3CO4)n2)c1
InChIInChI=1S/C22H25F3N6O2.C20H23F3N6O.C2H6/c1-13(32)30-6-3-14(4-7-30)18-10-20(28-19-8-15(2-5-26-19)22(23,24)25)29-21(27-18)31-11-17-9-16(31)12-33-17;21-20(22,23)13-3-6-25-17(7-13)27-18-9-16(12-1-4-24-5-2-12)26-19(28-18)29-10-15-8-14(29)11-30-15;1-2/h2,5,8,10,14,16-17H,3-4,6-7,9,11-12H2,1H3,(H,26,27,28,29);3,6-7,9,12,14-15,24H,1-2,4-5,8,10-11H2,(H,25,26,27,28);1-2H3
InChIKeyGEUDIUSBQJQFKC-UHFFFAOYSA-N
XLogP7.44
TPSA158.68 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500912.98
LogP ≤ 57.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze ethane;2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;1-[4-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;1-[4-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone?
The IUPAC name of ethane;2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;1-[4-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone (CID 144740256) is ethane;2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;1-[4-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for ethane;2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;1-[4-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone?
The canonical SMILES for ethane;2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;1-[4-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone is CC.CC(=O)N1CCC(c2cc(Nc3cc(C(F)(F)F)ccn3)nc(N3CC4CC3CO4)n2)CC1.FC(F)(F)c1ccnc(Nc2cc(C3CCNCC3)nc(N3CC4CC3CO4)n2)c1.
What is the InChIKey of ethane;2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;1-[4-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone?
The InChIKey is GEUDIUSBQJQFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N6O2.C20H23F3N6O.C2H6/c1-13(32)30-6-3-14(4-7-30)18-10-20(28-19-8-15(2-5-26-19)22(23,24)25)29-21(27-18)31-11-17-9-16(31)12-33-17;21-20(22,23)13-3-6-25-17(7-13)27-18-9-16(12-1-4-24-5-2-12)26-19(28-18)29-10-15-8-14(29)11-30-15;1-2/h2,5,8,10,14,16-17H,3-4,6-7,9,11-12H2,1H3,(H,26,27,28,29);3,6-7,9,12,14-15,24H,1-2,4-5,8,10-11H2,(H,25,26,27,28);1-2H3.
What are the key properties of ethane;2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;1-[4-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone?
ethane;2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;1-[4-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone has a molecular weight of 912.98 g/mol, XLogP of 7.44, 8 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;1-[4-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 144740256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).