4-[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-6-yl]-6-(trifluoromethyl)pyrimidin-2-amine

C21H23F3N4 — CID 175044543

IUPAC4-[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-6-yl]-6-(trifluoromethyl)pyrimidin-2-amine
SMILESNc1nc(-c2cccc3c2C[C@H]2NCC[C@@]34CCCC[C@@H]24)cc(C(F)(F)F)n1
InChIInChI=1S/C21H23F3N4/c22-21(23,24)18-11-16(27-19(25)28-18)12-4-3-6-14-13(12)10-17-15-5-1-2-7-20(14,15)8-9-26-17/h3-4,6,11,15,17,26H,1-2,5,7-10H2,(H2,25,27,28)/t15-,17+,20-/m0/s1
InChIKeyBBKDSTVVKSRTRA-VPWXQRGCSA-N
MW388.44 g/mol
LogP4.09
Rot. Bonds1

About 4-[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-6-yl]-6-(trifluoromethyl)pyrimidin-2-amine

4-[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-6-yl]-6-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 175044543) has the molecular formula C21H23F3N4 and a molecular weight of 388.44 g/mol. Its IUPAC name is 4-[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-6-yl]-6-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-6-yl]-6-(trifluoromethyl)pyrimidin-2-amine
PubChem CID175044543
Molecular FormulaC21H23F3N4
Molecular Weight388.44 g/mol
Exact Mass388.19
IUPAC Name4-[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-6-yl]-6-(trifluoromethyl)pyrimidin-2-amine
SMILESNc1nc(-c2cccc3c2C[C@H]2NCC[C@@]34CCCC[C@@H]24)cc(C(F)(F)F)n1
InChIInChI=1S/C21H23F3N4/c22-21(23,24)18-11-16(27-19(25)28-18)12-4-3-6-14-13(12)10-17-15-5-1-2-7-20(14,15)8-9-26-17/h3-4,6,11,15,17,26H,1-2,5,7-10H2,(H2,25,27,28)/t15-,17+,20-/m0/s1
InChIKeyBBKDSTVVKSRTRA-VPWXQRGCSA-N
XLogP4.09
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-6-yl]-6-(trifluoromethyl)pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-6-yl]-6-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-6-yl]-6-(trifluoromethyl)pyrimidin-2-amine (CID 175044543) is 4-[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-6-yl]-6-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-6-yl]-6-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-6-yl]-6-(trifluoromethyl)pyrimidin-2-amine is Nc1nc(-c2cccc3c2C[C@H]2NCC[C@@]34CCCC[C@@H]24)cc(C(F)(F)F)n1.
What is the InChIKey of 4-[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-6-yl]-6-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is BBKDSTVVKSRTRA-VPWXQRGCSA-N. The full InChI is InChI=1S/C21H23F3N4/c22-21(23,24)18-11-16(27-19(25)28-18)12-4-3-6-14-13(12)10-17-15-5-1-2-7-20(14,15)8-9-26-17/h3-4,6,11,15,17,26H,1-2,5,7-10H2,(H2,25,27,28)/t15-,17+,20-/m0/s1.
What are the key properties of 4-[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-6-yl]-6-(trifluoromethyl)pyrimidin-2-amine?
4-[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-6-yl]-6-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 388.44 g/mol, XLogP of 4.09, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-6-yl]-6-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 175044543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).