3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-[4-(1,1-dioxothiazinan-2-yl)piperidin-1-yl]-2-fluorophenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine

C36H39FN8O2S — CID 170088321

IUPAC3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-[4-(1,1-dioxothiazinan-2-yl)piperidin-1-yl]-2-fluorophenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
SMILESNc1ncccc1-c1nc2ccc(-c3cccc(N4CCC(N5CCCCS5(=O)=O)CC4)c3F)nc2n1-c1ccc(C2(N)CCC2)cc1
InChIInChI=1S/C36H39FN8O2S/c37-32-27(6-3-8-31(32)43-21-15-25(16-22-43)44-20-1-2-23-48(44,46)47)29-13-14-30-35(41-29)45(34(42-30)28-7-4-19-40-33(28)38)26-11-9-24(10-12-26)36(39)17-5-18-36/h3-4,6-14,19,25H,1-2,5,15-18,20-23,39H2,(H2,38,40)
InChIKeyYFUVCIVVUNQWHH-UHFFFAOYSA-N
MW666.83 g/mol
LogP5.60
Rot. Bonds6

About 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-[4-(1,1-dioxothiazinan-2-yl)piperidin-1-yl]-2-fluorophenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine

3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-[4-(1,1-dioxothiazinan-2-yl)piperidin-1-yl]-2-fluorophenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine (PubChem CID 170088321) has the molecular formula C36H39FN8O2S and a molecular weight of 666.83 g/mol. Its IUPAC name is 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-[4-(1,1-dioxothiazinan-2-yl)piperidin-1-yl]-2-fluorophenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine.

Molecular Properties

Compound Name3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-[4-(1,1-dioxothiazinan-2-yl)piperidin-1-yl]-2-fluorophenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
PubChem CID170088321
Molecular FormulaC36H39FN8O2S
Molecular Weight666.83 g/mol
Exact Mass666.29
IUPAC Name3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-[4-(1,1-dioxothiazinan-2-yl)piperidin-1-yl]-2-fluorophenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
SMILESNc1ncccc1-c1nc2ccc(-c3cccc(N4CCC(N5CCCCS5(=O)=O)CC4)c3F)nc2n1-c1ccc(C2(N)CCC2)cc1
InChIInChI=1S/C36H39FN8O2S/c37-32-27(6-3-8-31(32)43-21-15-25(16-22-43)44-20-1-2-23-48(44,46)47)29-13-14-30-35(41-29)45(34(42-30)28-7-4-19-40-33(28)38)26-11-9-24(10-12-26)36(39)17-5-18-36/h3-4,6-14,19,25H,1-2,5,15-18,20-23,39H2,(H2,38,40)
InChIKeyYFUVCIVVUNQWHH-UHFFFAOYSA-N
XLogP5.60
TPSA136.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.83
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-[4-(1,1-dioxothiazinan-2-yl)piperidin-1-yl]-2-fluorophenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-[4-(1,1-dioxothiazinan-2-yl)piperidin-1-yl]-2-fluorophenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine?
The IUPAC name of 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-[4-(1,1-dioxothiazinan-2-yl)piperidin-1-yl]-2-fluorophenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine (CID 170088321) is 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-[4-(1,1-dioxothiazinan-2-yl)piperidin-1-yl]-2-fluorophenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine.
What is the SMILES notation for 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-[4-(1,1-dioxothiazinan-2-yl)piperidin-1-yl]-2-fluorophenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine?
The canonical SMILES for 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-[4-(1,1-dioxothiazinan-2-yl)piperidin-1-yl]-2-fluorophenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine is Nc1ncccc1-c1nc2ccc(-c3cccc(N4CCC(N5CCCCS5(=O)=O)CC4)c3F)nc2n1-c1ccc(C2(N)CCC2)cc1.
What is the InChIKey of 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-[4-(1,1-dioxothiazinan-2-yl)piperidin-1-yl]-2-fluorophenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine?
The InChIKey is YFUVCIVVUNQWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39FN8O2S/c37-32-27(6-3-8-31(32)43-21-15-25(16-22-43)44-20-1-2-23-48(44,46)47)29-13-14-30-35(41-29)45(34(42-30)28-7-4-19-40-33(28)38)26-11-9-24(10-12-26)36(39)17-5-18-36/h3-4,6-14,19,25H,1-2,5,15-18,20-23,39H2,(H2,38,40).
What are the key properties of 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-[4-(1,1-dioxothiazinan-2-yl)piperidin-1-yl]-2-fluorophenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine?
3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-[4-(1,1-dioxothiazinan-2-yl)piperidin-1-yl]-2-fluorophenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine has a molecular weight of 666.83 g/mol, XLogP of 5.60, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-[4-(1,1-dioxothiazinan-2-yl)piperidin-1-yl]-2-fluorophenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine is sourced from PubChem (CID 170088321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).