3-(difluoromethoxy)-5-[2-ethyl-6-[3-(oxolan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrimidin-4-yl]pyridin-2-amine

C21H25F2N5O2 — CID 123236688

IUPAC3-(difluoromethoxy)-5-[2-ethyl-6-[3-(oxolan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrimidin-4-yl]pyridin-2-amine
SMILESCCc1nc(-c2cnc(N)c(OC(F)F)c2)cc(C2C3CN(C4CCOC4)CC32)n1
InChIInChI=1S/C21H25F2N5O2/c1-2-18-26-15(11-5-17(30-21(22)23)20(24)25-7-11)6-16(27-18)19-13-8-28(9-14(13)19)12-3-4-29-10-12/h5-7,12-14,19,21H,2-4,8-10H2,1H3,(H2,24,25)
InChIKeyQTIPCEBKBHFQIU-UHFFFAOYSA-N
MW417.46 g/mol
LogP2.72
Rot. Bonds6

About 3-(difluoromethoxy)-5-[2-ethyl-6-[3-(oxolan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrimidin-4-yl]pyridin-2-amine

3-(difluoromethoxy)-5-[2-ethyl-6-[3-(oxolan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrimidin-4-yl]pyridin-2-amine (PubChem CID 123236688) has the molecular formula C21H25F2N5O2 and a molecular weight of 417.46 g/mol. Its IUPAC name is 3-(difluoromethoxy)-5-[2-ethyl-6-[3-(oxolan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrimidin-4-yl]pyridin-2-amine.

Molecular Properties

Compound Name3-(difluoromethoxy)-5-[2-ethyl-6-[3-(oxolan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrimidin-4-yl]pyridin-2-amine
PubChem CID123236688
Molecular FormulaC21H25F2N5O2
Molecular Weight417.46 g/mol
Exact Mass417.20
IUPAC Name3-(difluoromethoxy)-5-[2-ethyl-6-[3-(oxolan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrimidin-4-yl]pyridin-2-amine
SMILESCCc1nc(-c2cnc(N)c(OC(F)F)c2)cc(C2C3CN(C4CCOC4)CC32)n1
InChIInChI=1S/C21H25F2N5O2/c1-2-18-26-15(11-5-17(30-21(22)23)20(24)25-7-11)6-16(27-18)19-13-8-28(9-14(13)19)12-3-4-29-10-12/h5-7,12-14,19,21H,2-4,8-10H2,1H3,(H2,24,25)
InChIKeyQTIPCEBKBHFQIU-UHFFFAOYSA-N
XLogP2.72
TPSA86.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-5-[2-ethyl-6-[3-(oxolan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrimidin-4-yl]pyridin-2-amine?
The IUPAC name of 3-(difluoromethoxy)-5-[2-ethyl-6-[3-(oxolan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrimidin-4-yl]pyridin-2-amine (CID 123236688) is 3-(difluoromethoxy)-5-[2-ethyl-6-[3-(oxolan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrimidin-4-yl]pyridin-2-amine.
What is the SMILES notation for 3-(difluoromethoxy)-5-[2-ethyl-6-[3-(oxolan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrimidin-4-yl]pyridin-2-amine?
The canonical SMILES for 3-(difluoromethoxy)-5-[2-ethyl-6-[3-(oxolan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrimidin-4-yl]pyridin-2-amine is CCc1nc(-c2cnc(N)c(OC(F)F)c2)cc(C2C3CN(C4CCOC4)CC32)n1.
What is the InChIKey of 3-(difluoromethoxy)-5-[2-ethyl-6-[3-(oxolan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrimidin-4-yl]pyridin-2-amine?
The InChIKey is QTIPCEBKBHFQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N5O2/c1-2-18-26-15(11-5-17(30-21(22)23)20(24)25-7-11)6-16(27-18)19-13-8-28(9-14(13)19)12-3-4-29-10-12/h5-7,12-14,19,21H,2-4,8-10H2,1H3,(H2,24,25).
What are the key properties of 3-(difluoromethoxy)-5-[2-ethyl-6-[3-(oxolan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrimidin-4-yl]pyridin-2-amine?
3-(difluoromethoxy)-5-[2-ethyl-6-[3-(oxolan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrimidin-4-yl]pyridin-2-amine has a molecular weight of 417.46 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-5-[2-ethyl-6-[3-(oxolan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrimidin-4-yl]pyridin-2-amine is sourced from PubChem (CID 123236688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).