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

C26H22F2N6O2 — CID 139440296

IUPAC(1S)-1-[5-[4-[(1S,8R)-5-(2,6-difluorophenyl)-11-methyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrimidin-2-yl]ethane-1,2-diol
SMILESCC1[C@H]2CC[C@]1(c1ccnc(-c3cnc([C@H](O)CO)nc3)n1)c1nnc(-c3c(F)cccc3F)cc12
InChIInChI=1S/C26H22F2N6O2/c1-13-15-5-7-26(13,23-16(15)9-19(33-34-23)22-17(27)3-2-4-18(22)28)21-6-8-29-24(32-21)14-10-30-25(31-11-14)20(36)12-35/h2-4,6,8-11,13,15,20,35-36H,5,7,12H2,1H3/t13?,15-,20-,26+/m1/s1
InChIKeyKVEVAKHLULYJMH-OOAQFJMSSA-N
MW488.50 g/mol
LogP3.51
Rot. Bonds5

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

(1S)-1-[5-[4-[(1S,8R)-5-(2,6-difluorophenyl)-11-methyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrimidin-2-yl]ethane-1,2-diol (PubChem CID 139440296) has the molecular formula C26H22F2N6O2 and a molecular weight of 488.50 g/mol. Its IUPAC name is (1S)-1-[5-[4-[(1S,8R)-5-(2,6-difluorophenyl)-11-methyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrimidin-2-yl]ethane-1,2-diol.

Molecular Properties

Compound Name(1S)-1-[5-[4-[(1S,8R)-5-(2,6-difluorophenyl)-11-methyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrimidin-2-yl]ethane-1,2-diol
PubChem CID139440296
Molecular FormulaC26H22F2N6O2
Molecular Weight488.50 g/mol
Exact Mass488.18
IUPAC Name(1S)-1-[5-[4-[(1S,8R)-5-(2,6-difluorophenyl)-11-methyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrimidin-2-yl]ethane-1,2-diol
SMILESCC1[C@H]2CC[C@]1(c1ccnc(-c3cnc([C@H](O)CO)nc3)n1)c1nnc(-c3c(F)cccc3F)cc12
InChIInChI=1S/C26H22F2N6O2/c1-13-15-5-7-26(13,23-16(15)9-19(33-34-23)22-17(27)3-2-4-18(22)28)21-6-8-29-24(32-21)14-10-30-25(31-11-14)20(36)12-35/h2-4,6,8-11,13,15,20,35-36H,5,7,12H2,1H3/t13?,15-,20-,26+/m1/s1
InChIKeyKVEVAKHLULYJMH-OOAQFJMSSA-N
XLogP3.51
TPSA117.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.50
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

(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
[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
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
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
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
5-(2,6-difluorophenyl)-11-methyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylic acid
CID 123884095
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
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
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
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-[4-[(1S,8R)-5-(2,6-difluorophenyl)-11-methyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrimidin-2-yl]ethane-1,2-diol?
The IUPAC name of (1S)-1-[5-[4-[(1S,8R)-5-(2,6-difluorophenyl)-11-methyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrimidin-2-yl]ethane-1,2-diol (CID 139440296) is (1S)-1-[5-[4-[(1S,8R)-5-(2,6-difluorophenyl)-11-methyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrimidin-2-yl]ethane-1,2-diol.
What is the SMILES notation for (1S)-1-[5-[4-[(1S,8R)-5-(2,6-difluorophenyl)-11-methyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrimidin-2-yl]ethane-1,2-diol?
The canonical SMILES for (1S)-1-[5-[4-[(1S,8R)-5-(2,6-difluorophenyl)-11-methyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrimidin-2-yl]ethane-1,2-diol is CC1[C@H]2CC[C@]1(c1ccnc(-c3cnc([C@H](O)CO)nc3)n1)c1nnc(-c3c(F)cccc3F)cc12.
What is the InChIKey of (1S)-1-[5-[4-[(1S,8R)-5-(2,6-difluorophenyl)-11-methyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrimidin-2-yl]ethane-1,2-diol?
The InChIKey is KVEVAKHLULYJMH-OOAQFJMSSA-N. The full InChI is InChI=1S/C26H22F2N6O2/c1-13-15-5-7-26(13,23-16(15)9-19(33-34-23)22-17(27)3-2-4-18(22)28)21-6-8-29-24(32-21)14-10-30-25(31-11-14)20(36)12-35/h2-4,6,8-11,13,15,20,35-36H,5,7,12H2,1H3/t13?,15-,20-,26+/m1/s1.
What are the key properties of (1S)-1-[5-[4-[(1S,8R)-5-(2,6-difluorophenyl)-11-methyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrimidin-2-yl]ethane-1,2-diol?
(1S)-1-[5-[4-[(1S,8R)-5-(2,6-difluorophenyl)-11-methyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrimidin-2-yl]ethane-1,2-diol has a molecular weight of 488.50 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-[4-[(1S,8R)-5-(2,6-difluorophenyl)-11-methyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrimidin-2-yl]ethane-1,2-diol is sourced from PubChem (CID 139440296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).