4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-6-methylpyrimidin-2-amine

C22H21F2N5 — CID 135287405

IUPAC4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-6-methylpyrimidin-2-amine
SMILESCc1cc([C@]23CC[C@@H](c4cc(-c5c(F)cccc5F)nnc42)C3(C)C)nc(N)n1
InChIInChI=1S/C22H21F2N5/c1-11-9-17(27-20(25)26-11)22-8-7-13(21(22,2)3)12-10-16(28-29-19(12)22)18-14(23)5-4-6-15(18)24/h4-6,9-10,13H,7-8H2,1-3H3,(H2,25,26,27)/t13-,22+/m0/s1
InChIKeyDPPAGGKBNBKDIV-WHEQGISXSA-N
MW393.44 g/mol
LogP4.31
Rot. Bonds2

About 4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-6-methylpyrimidin-2-amine

4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-6-methylpyrimidin-2-amine (PubChem CID 135287405) has the molecular formula C22H21F2N5 and a molecular weight of 393.44 g/mol. Its IUPAC name is 4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-6-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-6-methylpyrimidin-2-amine
PubChem CID135287405
Molecular FormulaC22H21F2N5
Molecular Weight393.44 g/mol
Exact Mass393.18
IUPAC Name4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-6-methylpyrimidin-2-amine
SMILESCc1cc([C@]23CC[C@@H](c4cc(-c5c(F)cccc5F)nnc42)C3(C)C)nc(N)n1
InChIInChI=1S/C22H21F2N5/c1-11-9-17(27-20(25)26-11)22-8-7-13(21(22,2)3)12-10-16(28-29-19(12)22)18-14(23)5-4-6-15(18)24/h4-6,9-10,13H,7-8H2,1-3H3,(H2,25,26,27)/t13-,22+/m0/s1
InChIKeyDPPAGGKBNBKDIV-WHEQGISXSA-N
XLogP4.31
TPSA77.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-6-methylpyrimidin-2-amine with MolForge

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Related Compounds

(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-pyridin-2-yl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 118044996
(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-pyridin-2-yl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 140673440
N-[6-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]methanesulfonamide
CID 135287474
(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-pyrimidin-4-yl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 135295987
(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-pyrimidin-4-yl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 135288053
(1S,8R)-1-(6-bromopyrazin-2-yl)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 135295986
N-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]acetamide
CID 135287244
(1S,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-amine
CID 122683453
(8R)-5-(2,6-difluorophenyl)-1-(5-fluoro-3-pyridinyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 135297867
6-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-methylpyridine-2-sulfonamide
CID 135288399
(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-(3-methyl-1,2,4-triazol-1-yl)-2-pyridinyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 135287928
5-[6-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyrimidine-2-carboxylic acid
CID 139432571

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-6-methylpyrimidin-2-amine?
The IUPAC name of 4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-6-methylpyrimidin-2-amine (CID 135287405) is 4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-6-methylpyrimidin-2-amine.
What is the SMILES notation for 4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-6-methylpyrimidin-2-amine?
The canonical SMILES for 4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-6-methylpyrimidin-2-amine is Cc1cc([C@]23CC[C@@H](c4cc(-c5c(F)cccc5F)nnc42)C3(C)C)nc(N)n1.
What is the InChIKey of 4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-6-methylpyrimidin-2-amine?
The InChIKey is DPPAGGKBNBKDIV-WHEQGISXSA-N. The full InChI is InChI=1S/C22H21F2N5/c1-11-9-17(27-20(25)26-11)22-8-7-13(21(22,2)3)12-10-16(28-29-19(12)22)18-14(23)5-4-6-15(18)24/h4-6,9-10,13H,7-8H2,1-3H3,(H2,25,26,27)/t13-,22+/m0/s1.
What are the key properties of 4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-6-methylpyrimidin-2-amine?
4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-6-methylpyrimidin-2-amine has a molecular weight of 393.44 g/mol, XLogP of 4.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-6-methylpyrimidin-2-amine is sourced from PubChem (CID 135287405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).