2-[4-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-chlorophenoxy]ethanol;2-(4-amino-2-chlorophenoxy)ethanol;tert-butyl-[2-(2-chloro-4-nitrophenoxy)ethoxy]-dimethylsilane;2-chloro-1-fluoro-4-nitrobenzene

C50H64Cl4F2N8O10Si — CID 161466843

IUPAC2-[4-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-chlorophenoxy]ethanol;2-(4-amino-2-chlorophenoxy)ethanol;tert-butyl-[2-(2-chloro-4-nitrophenoxy)ethoxy]-dimethylsilane;2-chloro-1-fluoro-4-nitrobenzene
SMILESCC(C)(C)[Si](C)(C)OCCOc1ccc([N+](=O)[O-])cc1Cl.CC1(C)C[C@H](Nc2nc(Nc3ccc(OCCO)c(Cl)c3)ncc2F)C[C@@H]2CCCN21.Nc1ccc(OCCO)c(Cl)c1.O=[N+]([O-])c1ccc(F)c(Cl)c1
InChIInChI=1S/C22H29ClFN5O2.C14H22ClNO4Si.C8H10ClNO2.C6H3ClFNO2/c1-22(2)12-15(10-16-4-3-7-29(16)22)26-20-18(24)13-25-21(28-20)27-14-5-6-19(17(23)11-14)31-9-8-30;1-14(2,3)21(4,5)20-9-8-19-13-7-6-11(16(17)18)10-12(13)15;9-7-5-6(10)1-2-8(7)12-4-3-11;7-5-3-4(9(10)11)1-2-6(5)8/h5-6,11,13,15-16,30H,3-4,7-10,12H2,1-2H3,(H2,25,26,27,28);6-7,10H,8-9H2,1-5H3;1-2,5,11H,3-4,10H2;1-3H/t15-,16+;;;/m1.../s1
InChIKeyWCNWLHLTYWXJSZ-JUQOVJQISA-N
MW1145.00 g/mol
LogP12.53
Rot. Bonds17

About 2-[4-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-chlorophenoxy]ethanol;2-(4-amino-2-chlorophenoxy)ethanol;tert-butyl-[2-(2-chloro-4-nitrophenoxy)ethoxy]-dimethylsilane;2-chloro-1-fluoro-4-nitrobenzene

2-[4-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-chlorophenoxy]ethanol;2-(4-amino-2-chlorophenoxy)ethanol;tert-butyl-[2-(2-chloro-4-nitrophenoxy)ethoxy]-dimethylsilane;2-chloro-1-fluoro-4-nitrobenzene (PubChem CID 161466843) has the molecular formula C50H64Cl4F2N8O10Si and a molecular weight of 1145.00 g/mol. Its IUPAC name is 2-[4-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-chlorophenoxy]ethanol;2-(4-amino-2-chlorophenoxy)ethanol;tert-butyl-[2-(2-chloro-4-nitrophenoxy)ethoxy]-dimethylsilane;2-chloro-1-fluoro-4-nitrobenzene.

Molecular Properties

Compound Name2-[4-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-chlorophenoxy]ethanol;2-(4-amino-2-chlorophenoxy)ethanol;tert-butyl-[2-(2-chloro-4-nitrophenoxy)ethoxy]-dimethylsilane;2-chloro-1-fluoro-4-nitrobenzene
PubChem CID161466843
Molecular FormulaC50H64Cl4F2N8O10Si
Molecular Weight1145.00 g/mol
Exact Mass1142.32
IUPAC Name2-[4-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-chlorophenoxy]ethanol;2-(4-amino-2-chlorophenoxy)ethanol;tert-butyl-[2-(2-chloro-4-nitrophenoxy)ethoxy]-dimethylsilane;2-chloro-1-fluoro-4-nitrobenzene
SMILESCC(C)(C)[Si](C)(C)OCCOc1ccc([N+](=O)[O-])cc1Cl.CC1(C)C[C@H](Nc2nc(Nc3ccc(OCCO)c(Cl)c3)ncc2F)C[C@@H]2CCCN21.Nc1ccc(OCCO)c(Cl)c1.O=[N+]([O-])c1ccc(F)c(Cl)c1
InChIInChI=1S/C22H29ClFN5O2.C14H22ClNO4Si.C8H10ClNO2.C6H3ClFNO2/c1-22(2)12-15(10-16-4-3-7-29(16)22)26-20-18(24)13-25-21(28-20)27-14-5-6-19(17(23)11-14)31-9-8-30;1-14(2,3)21(4,5)20-9-8-19-13-7-6-11(16(17)18)10-12(13)15;9-7-5-6(10)1-2-8(7)12-4-3-11;7-5-3-4(9(10)11)1-2-6(5)8/h5-6,11,13,15-16,30H,3-4,7-10,12H2,1-2H3,(H2,25,26,27,28);6-7,10H,8-9H2,1-5H3;1-2,5,11H,3-4,10H2;1-3H/t15-,16+;;;/m1.../s1
InChIKeyWCNWLHLTYWXJSZ-JUQOVJQISA-N
XLogP12.53
TPSA242.76 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001145.00
LogP ≤ 512.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[4-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-chlorophenoxy]ethanol;2-(4-amino-2-chlorophenoxy)ethanol;tert-butyl-[2-(2-chloro-4-nitrophenoxy)ethoxy]-dimethylsilane;2-chloro-1-fluoro-4-nitrobenzene with MolForge

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Related Compounds

3-[4-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-(tetrazol-1-yl)phenoxy]propan-1-ol
CID 71811284
(7R,8aS)-N-(2-chloro-5-fluoropyrimidin-4-yl)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-amine;6-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2,2,4-trimethyl-1,4-benzoxazin-3-one;6-amino-2,2,4-trimethyl-1,4-benzoxazin-3-one
CID 159330796
1-[5-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-[(2S)-1-hydroxypropan-2-yl]oxyphenyl]-4-methyltetrazol-5-one
CID 71811640
3-[2-chloro-4-[[4-[(3,3-dimethyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenoxy]cyclobutan-1-ol
CID 123398596
1-[5-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-4-fluoro-2-(2-hydroxyethoxy)phenyl]-4-methyltetrazol-5-one
CID 71811556
2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dihydroisoindol-5-amine;1-[(3R)-3-[[2-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dihydroisoindol-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 158100618
2-N-[3-chloro-4-(trifluoromethoxy)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68665935
3-[4-[[4-[(3,3-dimethyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl)amino]-5-fluoropyrimidin-2-yl]amino]-2-methylphenoxy]cyclobutan-1-ol
CID 123822888
2-chloro-4-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]benzonitrile
CID 68666219
methyl 3-[4-[[2-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]prop-2-enoate
CID 91354106
sodium;acetic acid;3-chloro-4-(2-ethoxyethoxy)aniline;2-chloro-1-(2-ethoxyethoxy)-4-nitrobenzene;2-chloro-1-fluoro-4-nitrobenzene;2-ethoxyethanol;hydride;iron
CID 161447426
1-[5-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-4-fluoro-2-(oxetan-3-yloxy)phenyl]-4-methyltetrazol-5-one
CID 71811728

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-chlorophenoxy]ethanol;2-(4-amino-2-chlorophenoxy)ethanol;tert-butyl-[2-(2-chloro-4-nitrophenoxy)ethoxy]-dimethylsilane;2-chloro-1-fluoro-4-nitrobenzene?
The IUPAC name of 2-[4-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-chlorophenoxy]ethanol;2-(4-amino-2-chlorophenoxy)ethanol;tert-butyl-[2-(2-chloro-4-nitrophenoxy)ethoxy]-dimethylsilane;2-chloro-1-fluoro-4-nitrobenzene (CID 161466843) is 2-[4-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-chlorophenoxy]ethanol;2-(4-amino-2-chlorophenoxy)ethanol;tert-butyl-[2-(2-chloro-4-nitrophenoxy)ethoxy]-dimethylsilane;2-chloro-1-fluoro-4-nitrobenzene.
What is the SMILES notation for 2-[4-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-chlorophenoxy]ethanol;2-(4-amino-2-chlorophenoxy)ethanol;tert-butyl-[2-(2-chloro-4-nitrophenoxy)ethoxy]-dimethylsilane;2-chloro-1-fluoro-4-nitrobenzene?
The canonical SMILES for 2-[4-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-chlorophenoxy]ethanol;2-(4-amino-2-chlorophenoxy)ethanol;tert-butyl-[2-(2-chloro-4-nitrophenoxy)ethoxy]-dimethylsilane;2-chloro-1-fluoro-4-nitrobenzene is CC(C)(C)[Si](C)(C)OCCOc1ccc([N+](=O)[O-])cc1Cl.CC1(C)C[C@H](Nc2nc(Nc3ccc(OCCO)c(Cl)c3)ncc2F)C[C@@H]2CCCN21.Nc1ccc(OCCO)c(Cl)c1.O=[N+]([O-])c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[4-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-chlorophenoxy]ethanol;2-(4-amino-2-chlorophenoxy)ethanol;tert-butyl-[2-(2-chloro-4-nitrophenoxy)ethoxy]-dimethylsilane;2-chloro-1-fluoro-4-nitrobenzene?
The InChIKey is WCNWLHLTYWXJSZ-JUQOVJQISA-N. The full InChI is InChI=1S/C22H29ClFN5O2.C14H22ClNO4Si.C8H10ClNO2.C6H3ClFNO2/c1-22(2)12-15(10-16-4-3-7-29(16)22)26-20-18(24)13-25-21(28-20)27-14-5-6-19(17(23)11-14)31-9-8-30;1-14(2,3)21(4,5)20-9-8-19-13-7-6-11(16(17)18)10-12(13)15;9-7-5-6(10)1-2-8(7)12-4-3-11;7-5-3-4(9(10)11)1-2-6(5)8/h5-6,11,13,15-16,30H,3-4,7-10,12H2,1-2H3,(H2,25,26,27,28);6-7,10H,8-9H2,1-5H3;1-2,5,11H,3-4,10H2;1-3H/t15-,16+;;;/m1.../s1.
What are the key properties of 2-[4-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-chlorophenoxy]ethanol;2-(4-amino-2-chlorophenoxy)ethanol;tert-butyl-[2-(2-chloro-4-nitrophenoxy)ethoxy]-dimethylsilane;2-chloro-1-fluoro-4-nitrobenzene?
2-[4-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-chlorophenoxy]ethanol;2-(4-amino-2-chlorophenoxy)ethanol;tert-butyl-[2-(2-chloro-4-nitrophenoxy)ethoxy]-dimethylsilane;2-chloro-1-fluoro-4-nitrobenzene has a molecular weight of 1145.00 g/mol, XLogP of 12.53, 17 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-chlorophenoxy]ethanol;2-(4-amino-2-chlorophenoxy)ethanol;tert-butyl-[2-(2-chloro-4-nitrophenoxy)ethoxy]-dimethylsilane;2-chloro-1-fluoro-4-nitrobenzene is sourced from PubChem (CID 161466843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).