3-[3-[2-[4-[[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]piperidin-1-yl]methoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide

C43H43F2N9O3 — CID 71147569

IUPAC3-[3-[2-[4-[[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]piperidin-1-yl]methoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide
SMILESO=C(Nc1c(F)cccc1F)c1cccc(-c2nc3ccccn3c2-c2ccnc(Nc3ccc(OCN4CCC(N5CCN6CCOC[C@@H]6C5)CC4)cc3)n2)c1
InChIInChI=1S/C43H43F2N9O3/c44-35-7-4-8-36(45)40(35)50-42(55)30-6-3-5-29(25-30)39-41(54-18-2-1-9-38(54)49-39)37-14-17-46-43(48-37)47-31-10-12-34(13-11-31)57-28-51-19-15-32(16-20-51)53-22-21-52-23-24-56-27-33(52)26-53/h1-14,17-18,25,32-33H,15-16,19-24,26-28H2,(H,50,55)(H,46,47,48)/t33-/m0/s1
InChIKeyMEBRHDXMHNYTHK-XIFFEERXSA-N
MW771.87 g/mol
LogP6.55
Rot. Bonds10

About 3-[3-[2-[4-[[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]piperidin-1-yl]methoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide

3-[3-[2-[4-[[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]piperidin-1-yl]methoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide (PubChem CID 71147569) has the molecular formula C43H43F2N9O3 and a molecular weight of 771.87 g/mol. Its IUPAC name is 3-[3-[2-[4-[[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]piperidin-1-yl]methoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide.

Molecular Properties

Compound Name3-[3-[2-[4-[[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]piperidin-1-yl]methoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide
PubChem CID71147569
Molecular FormulaC43H43F2N9O3
Molecular Weight771.87 g/mol
Exact Mass771.35
IUPAC Name3-[3-[2-[4-[[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]piperidin-1-yl]methoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide
SMILESO=C(Nc1c(F)cccc1F)c1cccc(-c2nc3ccccn3c2-c2ccnc(Nc3ccc(OCN4CCC(N5CCN6CCOC[C@@H]6C5)CC4)cc3)n2)c1
InChIInChI=1S/C43H43F2N9O3/c44-35-7-4-8-36(45)40(35)50-42(55)30-6-3-5-29(25-30)39-41(54-18-2-1-9-38(54)49-39)37-14-17-46-43(48-37)47-31-10-12-34(13-11-31)57-28-51-19-15-32(16-20-51)53-22-21-52-23-24-56-27-33(52)26-53/h1-14,17-18,25,32-33H,15-16,19-24,26-28H2,(H,50,55)(H,46,47,48)/t33-/m0/s1
InChIKeyMEBRHDXMHNYTHK-XIFFEERXSA-N
XLogP6.55
TPSA112.39 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500771.87
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 3-[3-[2-[4-[[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]piperidin-1-yl]methoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[4-[[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]piperidin-1-yl]methoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide?
The IUPAC name of 3-[3-[2-[4-[[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]piperidin-1-yl]methoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide (CID 71147569) is 3-[3-[2-[4-[[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]piperidin-1-yl]methoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide.
What is the SMILES notation for 3-[3-[2-[4-[[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]piperidin-1-yl]methoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide?
The canonical SMILES for 3-[3-[2-[4-[[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]piperidin-1-yl]methoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide is O=C(Nc1c(F)cccc1F)c1cccc(-c2nc3ccccn3c2-c2ccnc(Nc3ccc(OCN4CCC(N5CCN6CCOC[C@@H]6C5)CC4)cc3)n2)c1.
What is the InChIKey of 3-[3-[2-[4-[[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]piperidin-1-yl]methoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide?
The InChIKey is MEBRHDXMHNYTHK-XIFFEERXSA-N. The full InChI is InChI=1S/C43H43F2N9O3/c44-35-7-4-8-36(45)40(35)50-42(55)30-6-3-5-29(25-30)39-41(54-18-2-1-9-38(54)49-39)37-14-17-46-43(48-37)47-31-10-12-34(13-11-31)57-28-51-19-15-32(16-20-51)53-22-21-52-23-24-56-27-33(52)26-53/h1-14,17-18,25,32-33H,15-16,19-24,26-28H2,(H,50,55)(H,46,47,48)/t33-/m0/s1.
What are the key properties of 3-[3-[2-[4-[[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]piperidin-1-yl]methoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide?
3-[3-[2-[4-[[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]piperidin-1-yl]methoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide has a molecular weight of 771.87 g/mol, XLogP of 6.55, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[4-[[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]piperidin-1-yl]methoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide is sourced from PubChem (CID 71147569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).