3-[[5-[1-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2H-pyrazin-3-yl]pyrimidin-2-yl]amino]propane-1,2-diol

C28H29F2N7O2 — CID 139432544

IUPAC3-[[5-[1-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2H-pyrazin-3-yl]pyrimidin-2-yl]amino]propane-1,2-diol
SMILESCC1(C)[C@H]2CC[C@@]1(N1C=CN=C(c3cnc(NCC(O)CO)nc3)C1)c1nnc(-c3c(F)cccc3F)cc12
InChIInChI=1S/C28H29F2N7O2/c1-27(2)19-6-7-28(27,25-18(19)10-22(35-36-25)24-20(29)4-3-5-21(24)30)37-9-8-31-23(14-37)16-11-32-26(33-12-16)34-13-17(39)15-38/h3-5,8-12,17,19,38-39H,6-7,13-15H2,1-2H3,(H,32,33,34)/t17?,19-,28+/m0/s1
InChIKeyBHFBSKATEXWOHC-LQBDUXKPSA-N
MW533.58 g/mol
LogP3.37
Rot. Bonds7

About 3-[[5-[1-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2H-pyrazin-3-yl]pyrimidin-2-yl]amino]propane-1,2-diol

3-[[5-[1-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2H-pyrazin-3-yl]pyrimidin-2-yl]amino]propane-1,2-diol (PubChem CID 139432544) has the molecular formula C28H29F2N7O2 and a molecular weight of 533.58 g/mol. Its IUPAC name is 3-[[5-[1-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2H-pyrazin-3-yl]pyrimidin-2-yl]amino]propane-1,2-diol.

Molecular Properties

Compound Name3-[[5-[1-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2H-pyrazin-3-yl]pyrimidin-2-yl]amino]propane-1,2-diol
PubChem CID139432544
Molecular FormulaC28H29F2N7O2
Molecular Weight533.58 g/mol
Exact Mass533.24
IUPAC Name3-[[5-[1-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2H-pyrazin-3-yl]pyrimidin-2-yl]amino]propane-1,2-diol
SMILESCC1(C)[C@H]2CC[C@@]1(N1C=CN=C(c3cnc(NCC(O)CO)nc3)C1)c1nnc(-c3c(F)cccc3F)cc12
InChIInChI=1S/C28H29F2N7O2/c1-27(2)19-6-7-28(27,25-18(19)10-22(35-36-25)24-20(29)4-3-5-21(24)30)37-9-8-31-23(14-37)16-11-32-26(33-12-16)34-13-17(39)15-38/h3-5,8-12,17,19,38-39H,6-7,13-15H2,1-2H3,(H,32,33,34)/t17?,19-,28+/m0/s1
InChIKeyBHFBSKATEXWOHC-LQBDUXKPSA-N
XLogP3.37
TPSA119.65 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.58
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[1-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2H-pyrazin-3-yl]pyrimidin-2-yl]amino]propane-1,2-diol?
The IUPAC name of 3-[[5-[1-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2H-pyrazin-3-yl]pyrimidin-2-yl]amino]propane-1,2-diol (CID 139432544) is 3-[[5-[1-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2H-pyrazin-3-yl]pyrimidin-2-yl]amino]propane-1,2-diol.
What is the SMILES notation for 3-[[5-[1-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2H-pyrazin-3-yl]pyrimidin-2-yl]amino]propane-1,2-diol?
The canonical SMILES for 3-[[5-[1-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2H-pyrazin-3-yl]pyrimidin-2-yl]amino]propane-1,2-diol is CC1(C)[C@H]2CC[C@@]1(N1C=CN=C(c3cnc(NCC(O)CO)nc3)C1)c1nnc(-c3c(F)cccc3F)cc12.
What is the InChIKey of 3-[[5-[1-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2H-pyrazin-3-yl]pyrimidin-2-yl]amino]propane-1,2-diol?
The InChIKey is BHFBSKATEXWOHC-LQBDUXKPSA-N. The full InChI is InChI=1S/C28H29F2N7O2/c1-27(2)19-6-7-28(27,25-18(19)10-22(35-36-25)24-20(29)4-3-5-21(24)30)37-9-8-31-23(14-37)16-11-32-26(33-12-16)34-13-17(39)15-38/h3-5,8-12,17,19,38-39H,6-7,13-15H2,1-2H3,(H,32,33,34)/t17?,19-,28+/m0/s1.
What are the key properties of 3-[[5-[1-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2H-pyrazin-3-yl]pyrimidin-2-yl]amino]propane-1,2-diol?
3-[[5-[1-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2H-pyrazin-3-yl]pyrimidin-2-yl]amino]propane-1,2-diol has a molecular weight of 533.58 g/mol, XLogP of 3.37, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[1-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2H-pyrazin-3-yl]pyrimidin-2-yl]amino]propane-1,2-diol is sourced from PubChem (CID 139432544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).