US10703755, Example 365

C29H30F2N6O3 — CID 132076893

IUPACtert-butyl 4-[3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurin-9-yl]methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC1=C2C(=NC(=N1)OC)N(C(=N2)C3=CC(=CN=C3)F)CC4=C(C=C(C=C4)C5=CCN(CC5)C(=O)OC(C)(C)C)F
InChIInChI=1S/C29H30F2N6O3/c1-17-24-26(35-27(33-17)39-5)37(25(34-24)21-12-22(30)15-32-14-21)16-20-7-6-19(13-23(20)31)18-8-10-36(11-9-18)28(38)40-29(2,3)4/h6-8,12-15H,9-11,16H2,1-5H3
InChIKeyGYFRKYJYKCEINW-UHFFFAOYSA-N
MW548.60 g/mol
LogP4.20
Rot. Bonds7

About US10703755, Example 365

US10703755, Example 365 (PubChem CID 132076893) has the molecular formula C29H30F2N6O3 and a molecular weight of 548.60 g/mol. Its IUPAC name is tert-butyl 4-[3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurin-9-yl]methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound NameUS10703755, Example 365
PubChem CID132076893
Molecular FormulaC29H30F2N6O3
Molecular Weight548.60 g/mol
Exact Mass548.23
IUPAC Nametert-butyl 4-[3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurin-9-yl]methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC1=C2C(=NC(=N1)OC)N(C(=N2)C3=CC(=CN=C3)F)CC4=C(C=C(C=C4)C5=CCN(CC5)C(=O)OC(C)(C)C)F
InChIInChI=1S/C29H30F2N6O3/c1-17-24-26(35-27(33-17)39-5)37(25(34-24)21-12-22(30)15-32-14-21)16-20-7-6-19(13-23(20)31)18-8-10-36(11-9-18)28(38)40-29(2,3)4/h6-8,12-15H,9-11,16H2,1-5H3
InChIKeyGYFRKYJYKCEINW-UHFFFAOYSA-N
XLogP4.20
TPSA95.30 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity919

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.60
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of US10703755, Example 365?
The IUPAC name of US10703755, Example 365 (CID 132076893) is tert-butyl 4-[3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurin-9-yl]methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for US10703755, Example 365?
The canonical SMILES for US10703755, Example 365 is CC1=C2C(=NC(=N1)OC)N(C(=N2)C3=CC(=CN=C3)F)CC4=C(C=C(C=C4)C5=CCN(CC5)C(=O)OC(C)(C)C)F.
What is the InChIKey of US10703755, Example 365?
The InChIKey is GYFRKYJYKCEINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N6O3/c1-17-24-26(35-27(33-17)39-5)37(25(34-24)21-12-22(30)15-32-14-21)16-20-7-6-19(13-23(20)31)18-8-10-36(11-9-18)28(38)40-29(2,3)4/h6-8,12-15H,9-11,16H2,1-5H3.
What are the key properties of US10703755, Example 365?
US10703755, Example 365 has a molecular weight of 548.60 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for US10703755, Example 365 is sourced from PubChem (CID 132076893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).