2-[3-[(1R)-1-[(6-bromo-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-2,2-difluoroethanol

C19H18BrF3N4O2 — CID 172720657

IUPAC2-[3-[(1R)-1-[(6-bromo-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-2,2-difluoroethanol
SMILESCOc1nc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)CO)c3F)c2cc1Br
InChIInChI=1S/C19H18BrF3N4O2/c1-9(11-5-4-6-13(15(11)21)19(22,23)8-28)24-16-12-7-14(20)18(29-3)27-17(12)26-10(2)25-16/h4-7,9,28H,8H2,1-3H3,(H,24,25,26,27)/t9-/m1/s1
InChIKeyGLXMKCXVSUPJLL-SECBINFHSA-N
MW471.28 g/mol
LogP4.50
Rot. Bonds6

About 2-[3-[(1R)-1-[(6-bromo-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-2,2-difluoroethanol

2-[3-[(1R)-1-[(6-bromo-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-2,2-difluoroethanol (PubChem CID 172720657) has the molecular formula C19H18BrF3N4O2 and a molecular weight of 471.28 g/mol. Its IUPAC name is 2-[3-[(1R)-1-[(6-bromo-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-2,2-difluoroethanol.

Molecular Properties

Compound Name2-[3-[(1R)-1-[(6-bromo-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-2,2-difluoroethanol
PubChem CID172720657
Molecular FormulaC19H18BrF3N4O2
Molecular Weight471.28 g/mol
Exact Mass470.06
IUPAC Name2-[3-[(1R)-1-[(6-bromo-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-2,2-difluoroethanol
SMILESCOc1nc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)CO)c3F)c2cc1Br
InChIInChI=1S/C19H18BrF3N4O2/c1-9(11-5-4-6-13(15(11)21)19(22,23)8-28)24-16-12-7-14(20)18(29-3)27-17(12)26-10(2)25-16/h4-7,9,28H,8H2,1-3H3,(H,24,25,26,27)/t9-/m1/s1
InChIKeyGLXMKCXVSUPJLL-SECBINFHSA-N
XLogP4.50
TPSA80.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.28
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1R)-1-[(6-bromo-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-2,2-difluoroethanol?
The IUPAC name of 2-[3-[(1R)-1-[(6-bromo-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-2,2-difluoroethanol (CID 172720657) is 2-[3-[(1R)-1-[(6-bromo-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-2,2-difluoroethanol.
What is the SMILES notation for 2-[3-[(1R)-1-[(6-bromo-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-2,2-difluoroethanol?
The canonical SMILES for 2-[3-[(1R)-1-[(6-bromo-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-2,2-difluoroethanol is COc1nc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)CO)c3F)c2cc1Br.
What is the InChIKey of 2-[3-[(1R)-1-[(6-bromo-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-2,2-difluoroethanol?
The InChIKey is GLXMKCXVSUPJLL-SECBINFHSA-N. The full InChI is InChI=1S/C19H18BrF3N4O2/c1-9(11-5-4-6-13(15(11)21)19(22,23)8-28)24-16-12-7-14(20)18(29-3)27-17(12)26-10(2)25-16/h4-7,9,28H,8H2,1-3H3,(H,24,25,26,27)/t9-/m1/s1.
What are the key properties of 2-[3-[(1R)-1-[(6-bromo-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-2,2-difluoroethanol?
2-[3-[(1R)-1-[(6-bromo-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-2,2-difluoroethanol has a molecular weight of 471.28 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1R)-1-[(6-bromo-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-2,2-difluoroethanol is sourced from PubChem (CID 172720657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).