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]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide

C43H43F2N9O3 — CID 59452855

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]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide
SMILESCOc1cc(N2CCC(N3CCN4CCOC[C@@H]4C3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C43H43F2N9O3/c1-56-37-25-31(51-18-14-30(15-19-51)53-21-20-52-22-23-57-27-32(52)26-53)11-12-35(37)47-43-46-16-13-36(48-43)41-39(49-38-10-2-3-17-54(38)41)28-6-4-7-29(24-28)42(55)50-40-33(44)8-5-9-34(40)45/h2-13,16-17,24-25,30,32H,14-15,18-23,26-27H2,1H3,(H,50,55)(H,46,47,48)/t32-/m0/s1
InChIKeyBXJGPJQHCSKCBC-YTTGMZPUSA-N
MW771.87 g/mol
LogP6.73
Rot. Bonds9

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]-2-methoxyanilino]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]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide (PubChem CID 59452855) 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]-2-methoxyanilino]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]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide
PubChem CID59452855
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]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide
SMILESCOc1cc(N2CCC(N3CCN4CCOC[C@@H]4C3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C43H43F2N9O3/c1-56-37-25-31(51-18-14-30(15-19-51)53-21-20-52-22-23-57-27-32(52)26-53)11-12-35(37)47-43-46-16-13-36(48-43)41-39(49-38-10-2-3-17-54(38)41)28-6-4-7-29(24-28)42(55)50-40-33(44)8-5-9-34(40)45/h2-13,16-17,24-25,30,32H,14-15,18-23,26-27H2,1H3,(H,50,55)(H,46,47,48)/t32-/m0/s1
InChIKeyBXJGPJQHCSKCBC-YTTGMZPUSA-N
XLogP6.73
TPSA112.39 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500771.87
LogP ≤ 56.73
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]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-2-methoxyanilino]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]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide (CID 59452855) 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]-2-methoxyanilino]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]-2-methoxyanilino]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]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide is COc1cc(N2CCC(N3CCN4CCOC[C@@H]4C3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1.
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]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide?
The InChIKey is BXJGPJQHCSKCBC-YTTGMZPUSA-N. The full InChI is InChI=1S/C43H43F2N9O3/c1-56-37-25-31(51-18-14-30(15-19-51)53-21-20-52-22-23-57-27-32(52)26-53)11-12-35(37)47-43-46-16-13-36(48-43)41-39(49-38-10-2-3-17-54(38)41)28-6-4-7-29(24-28)42(55)50-40-33(44)8-5-9-34(40)45/h2-13,16-17,24-25,30,32H,14-15,18-23,26-27H2,1H3,(H,50,55)(H,46,47,48)/t32-/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]-2-methoxyanilino]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]-2-methoxyanilino]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 6.73, 9 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]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide is sourced from PubChem (CID 59452855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).