5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,5R)-3-(2-methoxyethyl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrimidin-4-yl]-3-(trifluoromethoxy)pyridin-2-amine

C23H27F3N6O2 — CID 86304458

IUPAC5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,5R)-3-(2-methoxyethyl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrimidin-4-yl]-3-(trifluoromethoxy)pyridin-2-amine
SMILESCOCCN1C[C@@H]2C(c3cc(-c4cnc(N)c(OC(F)(F)F)c4)nc(N4CC5CC4C5)n3)[C@@H]2C1
InChIInChI=1S/C23H27F3N6O2/c1-33-3-2-31-10-15-16(11-31)20(15)18-7-17(29-22(30-18)32-9-12-4-14(32)5-12)13-6-19(21(27)28-8-13)34-23(24,25)26/h6-8,12,14-16,20H,2-5,9-11H2,1H3,(H2,27,28)/t12?,14?,15-,16+,20?
InChIKeyAGLNIGOOKHLUKQ-WDMIRTJMSA-N
MW476.50 g/mol
LogP2.91
Rot. Bonds7

About 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,5R)-3-(2-methoxyethyl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrimidin-4-yl]-3-(trifluoromethoxy)pyridin-2-amine

5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,5R)-3-(2-methoxyethyl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrimidin-4-yl]-3-(trifluoromethoxy)pyridin-2-amine (PubChem CID 86304458) has the molecular formula C23H27F3N6O2 and a molecular weight of 476.50 g/mol. Its IUPAC name is 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,5R)-3-(2-methoxyethyl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrimidin-4-yl]-3-(trifluoromethoxy)pyridin-2-amine.

Molecular Properties

Compound Name5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,5R)-3-(2-methoxyethyl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrimidin-4-yl]-3-(trifluoromethoxy)pyridin-2-amine
PubChem CID86304458
Molecular FormulaC23H27F3N6O2
Molecular Weight476.50 g/mol
Exact Mass476.21
IUPAC Name5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,5R)-3-(2-methoxyethyl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrimidin-4-yl]-3-(trifluoromethoxy)pyridin-2-amine
SMILESCOCCN1C[C@@H]2C(c3cc(-c4cnc(N)c(OC(F)(F)F)c4)nc(N4CC5CC4C5)n3)[C@@H]2C1
InChIInChI=1S/C23H27F3N6O2/c1-33-3-2-31-10-15-16(11-31)20(15)18-7-17(29-22(30-18)32-9-12-4-14(32)5-12)13-6-19(21(27)28-8-13)34-23(24,25)26/h6-8,12,14-16,20H,2-5,9-11H2,1H3,(H2,27,28)/t12?,14?,15-,16+,20?
InChIKeyAGLNIGOOKHLUKQ-WDMIRTJMSA-N
XLogP2.91
TPSA89.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,5R)-3-(2-methoxyethyl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrimidin-4-yl]-3-(trifluoromethoxy)pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,5R)-3-(2-methoxyethyl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrimidin-4-yl]-3-(trifluoromethoxy)pyridin-2-amine?
The IUPAC name of 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,5R)-3-(2-methoxyethyl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrimidin-4-yl]-3-(trifluoromethoxy)pyridin-2-amine (CID 86304458) is 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,5R)-3-(2-methoxyethyl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrimidin-4-yl]-3-(trifluoromethoxy)pyridin-2-amine.
What is the SMILES notation for 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,5R)-3-(2-methoxyethyl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrimidin-4-yl]-3-(trifluoromethoxy)pyridin-2-amine?
The canonical SMILES for 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,5R)-3-(2-methoxyethyl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrimidin-4-yl]-3-(trifluoromethoxy)pyridin-2-amine is COCCN1C[C@@H]2C(c3cc(-c4cnc(N)c(OC(F)(F)F)c4)nc(N4CC5CC4C5)n3)[C@@H]2C1.
What is the InChIKey of 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,5R)-3-(2-methoxyethyl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrimidin-4-yl]-3-(trifluoromethoxy)pyridin-2-amine?
The InChIKey is AGLNIGOOKHLUKQ-WDMIRTJMSA-N. The full InChI is InChI=1S/C23H27F3N6O2/c1-33-3-2-31-10-15-16(11-31)20(15)18-7-17(29-22(30-18)32-9-12-4-14(32)5-12)13-6-19(21(27)28-8-13)34-23(24,25)26/h6-8,12,14-16,20H,2-5,9-11H2,1H3,(H2,27,28)/t12?,14?,15-,16+,20?.
What are the key properties of 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,5R)-3-(2-methoxyethyl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrimidin-4-yl]-3-(trifluoromethoxy)pyridin-2-amine?
5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,5R)-3-(2-methoxyethyl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrimidin-4-yl]-3-(trifluoromethoxy)pyridin-2-amine has a molecular weight of 476.50 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,5R)-3-(2-methoxyethyl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrimidin-4-yl]-3-(trifluoromethoxy)pyridin-2-amine is sourced from PubChem (CID 86304458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).