[5-[4-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]-2-pyridinyl]methanol

C27H23F2N5O — CID 135296101

IUPAC[5-[4-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]-2-pyridinyl]methanol
SMILESCC1(C)[C@H]2CC[C@]1(c1ccnc(-c3ccc(CO)nc3)n1)c1nnc(-c3c(F)cccc3F)cc12
InChIInChI=1S/C27H23F2N5O/c1-26(2)18-8-10-27(26,22-9-11-30-25(32-22)15-6-7-16(14-35)31-13-15)24-17(18)12-21(33-34-24)23-19(28)4-3-5-20(23)29/h3-7,9,11-13,18,35H,8,10,14H2,1-2H3/t18-,27-/m0/s1
InChIKeyMOROCHXOTGXOHI-MYUZEXMDSA-N
MW471.51 g/mol
LogP4.97
Rot. Bonds4

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

[5-[4-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]-2-pyridinyl]methanol (PubChem CID 135296101) has the molecular formula C27H23F2N5O and a molecular weight of 471.51 g/mol. Its IUPAC name is [5-[4-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]-2-pyridinyl]methanol.

Molecular Properties

Compound Name[5-[4-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]-2-pyridinyl]methanol
PubChem CID135296101
Molecular FormulaC27H23F2N5O
Molecular Weight471.51 g/mol
Exact Mass471.19
IUPAC Name[5-[4-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]-2-pyridinyl]methanol
SMILESCC1(C)[C@H]2CC[C@]1(c1ccnc(-c3ccc(CO)nc3)n1)c1nnc(-c3c(F)cccc3F)cc12
InChIInChI=1S/C27H23F2N5O/c1-26(2)18-8-10-27(26,22-9-11-30-25(32-22)15-6-7-16(14-35)31-13-15)24-17(18)12-21(33-34-24)23-19(28)4-3-5-20(23)29/h3-7,9,11-13,18,35H,8,10,14H2,1-2H3/t18-,27-/m0/s1
InChIKeyMOROCHXOTGXOHI-MYUZEXMDSA-N
XLogP4.97
TPSA84.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

5-[4-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyridine-2-carboxamide
CID 135296089
2-[5-[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]pyrimidin-2-yl]pyrimidin-2-yl]acetamide
CID 139432445
[3-[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]pyrimidin-2-yl]-1H-1,2,4-triazol-5-yl]methanol
CID 135287565
3-[5-[4-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrimidin-2-yl]propanamide
CID 139432559
(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[2-(1H-pyrazol-4-yl)pyrimidin-4-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 135297422
2-[4-[4-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrazol-1-yl]propane-1,3-diol
CID 139432078
(2S)-1-[[5-[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]pyrimidin-2-yl]pyrimidin-2-yl]amino]propan-2-ol
CID 142341356
N-[5-[4-[(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrimidin-2-yl]methanesulfonamide
CID 142341291
(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[2-(5-methyl-1H-pyrazol-4-yl)pyrimidin-4-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 135288586
(1S,8R)-5-(2,6-difluorophenyl)-1-[2-(5-ethyl-4H-pyrazol-3-yl)pyrimidin-4-yl]-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 159991677
3-[5-[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]pyrimidin-2-yl]-1,2,4-triazol-1-yl]propane-1,2-diol
CID 139432254
(2R)-3-[[4-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]amino]propane-1,2-diol
CID 135296007

Frequently Asked Questions

What is the IUPAC name of [5-[4-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]-2-pyridinyl]methanol?
The IUPAC name of [5-[4-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]-2-pyridinyl]methanol (CID 135296101) is [5-[4-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]-2-pyridinyl]methanol.
What is the SMILES notation for [5-[4-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]-2-pyridinyl]methanol?
The canonical SMILES for [5-[4-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]-2-pyridinyl]methanol is CC1(C)[C@H]2CC[C@]1(c1ccnc(-c3ccc(CO)nc3)n1)c1nnc(-c3c(F)cccc3F)cc12.
What is the InChIKey of [5-[4-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]-2-pyridinyl]methanol?
The InChIKey is MOROCHXOTGXOHI-MYUZEXMDSA-N. The full InChI is InChI=1S/C27H23F2N5O/c1-26(2)18-8-10-27(26,22-9-11-30-25(32-22)15-6-7-16(14-35)31-13-15)24-17(18)12-21(33-34-24)23-19(28)4-3-5-20(23)29/h3-7,9,11-13,18,35H,8,10,14H2,1-2H3/t18-,27-/m0/s1.
What are the key properties of [5-[4-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]-2-pyridinyl]methanol?
[5-[4-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]-2-pyridinyl]methanol has a molecular weight of 471.51 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]-2-pyridinyl]methanol is sourced from PubChem (CID 135296101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).