tert-butyl (1R,4R)-5-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate

C32H34FN9O3 — CID 166544253

IUPACtert-butyl (1R,4R)-5-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
SMILESCc1c(Oc2cnc3c(c2)ncn3C)ccc(Nc2ncnc3ccc(N4C[C@H]5CC[C@@H]4CN5C(=O)OC(C)(C)C)nc23)c1F
InChIInChI=1S/C32H34FN9O3/c1-18-25(44-21-12-24-30(34-13-21)40(5)17-37-24)10-8-22(27(18)33)38-29-28-23(35-16-36-29)9-11-26(39-28)41-14-20-7-6-19(41)15-42(20)31(43)45-32(2,3)4/h8-13,16-17,19-20H,6-7,14-15H2,1-5H3,(H,35,36,38)/t19-,20-/m1/s1
InChIKeyDVTSNCTZQCGEEY-WOJBJXKFSA-N
MW611.68 g/mol
LogP5.88
Rot. Bonds5

About tert-butyl (1R,4R)-5-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate

tert-butyl (1R,4R)-5-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate (PubChem CID 166544253) has the molecular formula C32H34FN9O3 and a molecular weight of 611.68 g/mol. Its IUPAC name is tert-butyl (1R,4R)-5-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,4R)-5-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
PubChem CID166544253
Molecular FormulaC32H34FN9O3
Molecular Weight611.68 g/mol
Exact Mass611.28
IUPAC Nametert-butyl (1R,4R)-5-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
SMILESCc1c(Oc2cnc3c(c2)ncn3C)ccc(Nc2ncnc3ccc(N4C[C@H]5CC[C@@H]4CN5C(=O)OC(C)(C)C)nc23)c1F
InChIInChI=1S/C32H34FN9O3/c1-18-25(44-21-12-24-30(34-13-21)40(5)17-37-24)10-8-22(27(18)33)38-29-28-23(35-16-36-29)9-11-26(39-28)41-14-20-7-6-19(41)15-42(20)31(43)45-32(2,3)4/h8-13,16-17,19-20H,6-7,14-15H2,1-5H3,(H,35,36,38)/t19-,20-/m1/s1
InChIKeyDVTSNCTZQCGEEY-WOJBJXKFSA-N
XLogP5.88
TPSA123.42 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500611.68
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl (1R,4R)-5-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,4R)-5-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of tert-butyl (1R,4R)-5-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate (CID 166544253) is tert-butyl (1R,4R)-5-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,4R)-5-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,4R)-5-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate is Cc1c(Oc2cnc3c(c2)ncn3C)ccc(Nc2ncnc3ccc(N4C[C@H]5CC[C@@H]4CN5C(=O)OC(C)(C)C)nc23)c1F.
What is the InChIKey of tert-butyl (1R,4R)-5-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is DVTSNCTZQCGEEY-WOJBJXKFSA-N. The full InChI is InChI=1S/C32H34FN9O3/c1-18-25(44-21-12-24-30(34-13-21)40(5)17-37-24)10-8-22(27(18)33)38-29-28-23(35-16-36-29)9-11-26(39-28)41-14-20-7-6-19(41)15-42(20)31(43)45-32(2,3)4/h8-13,16-17,19-20H,6-7,14-15H2,1-5H3,(H,35,36,38)/t19-,20-/m1/s1.
What are the key properties of tert-butyl (1R,4R)-5-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate?
tert-butyl (1R,4R)-5-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 611.68 g/mol, XLogP of 5.88, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,4R)-5-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 166544253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).