N-[3-[5-[2-[[6-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-3-pyridinyl]amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzenesulfonamide

C34H34F2N8O3S2 — CID 46927810

IUPACN-[3-[5-[2-[[6-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-3-pyridinyl]amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzenesulfonamide
SMILESCC(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3ccc(N4CCN5CCOC[C@H]5C4)nc3)n2)s1
InChIInChI=1S/C34H34F2N8O3S2/c1-21(2)33-41-30(22-5-3-6-23(17-22)42-49(45,46)32-26(35)7-4-8-27(32)36)31(48-33)28-11-12-37-34(40-28)39-24-9-10-29(38-18-24)44-14-13-43-15-16-47-20-25(43)19-44/h3-12,17-18,21,25,42H,13-16,19-20H2,1-2H3,(H,37,39,40)/t25-/m1/s1
InChIKeyHBVCZTVPZOYGKP-RUZDIDTESA-N
MW704.83 g/mol
LogP6.13
Rot. Bonds9

About N-[3-[5-[2-[[6-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-3-pyridinyl]amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzenesulfonamide

N-[3-[5-[2-[[6-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-3-pyridinyl]amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzenesulfonamide (PubChem CID 46927810) has the molecular formula C34H34F2N8O3S2 and a molecular weight of 704.83 g/mol. Its IUPAC name is N-[3-[5-[2-[[6-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-3-pyridinyl]amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[5-[2-[[6-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-3-pyridinyl]amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzenesulfonamide
PubChem CID46927810
Molecular FormulaC34H34F2N8O3S2
Molecular Weight704.83 g/mol
Exact Mass704.22
IUPAC NameN-[3-[5-[2-[[6-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-3-pyridinyl]amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzenesulfonamide
SMILESCC(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3ccc(N4CCN5CCOC[C@H]5C4)nc3)n2)s1
InChIInChI=1S/C34H34F2N8O3S2/c1-21(2)33-41-30(22-5-3-6-23(17-22)42-49(45,46)32-26(35)7-4-8-27(32)36)31(48-33)28-11-12-37-34(40-28)39-24-9-10-29(38-18-24)44-14-13-43-15-16-47-20-25(43)19-44/h3-12,17-18,21,25,42H,13-16,19-20H2,1-2H3,(H,37,39,40)/t25-/m1/s1
InChIKeyHBVCZTVPZOYGKP-RUZDIDTESA-N
XLogP6.13
TPSA125.47 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500704.83
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-[3-[5-[2-[[6-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-3-pyridinyl]amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[2-[[6-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-3-pyridinyl]amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzenesulfonamide?
The IUPAC name of N-[3-[5-[2-[[6-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-3-pyridinyl]amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzenesulfonamide (CID 46927810) is N-[3-[5-[2-[[6-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-3-pyridinyl]amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzenesulfonamide.
What is the SMILES notation for N-[3-[5-[2-[[6-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-3-pyridinyl]amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzenesulfonamide?
The canonical SMILES for N-[3-[5-[2-[[6-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-3-pyridinyl]amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzenesulfonamide is CC(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3ccc(N4CCN5CCOC[C@H]5C4)nc3)n2)s1.
What is the InChIKey of N-[3-[5-[2-[[6-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-3-pyridinyl]amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzenesulfonamide?
The InChIKey is HBVCZTVPZOYGKP-RUZDIDTESA-N. The full InChI is InChI=1S/C34H34F2N8O3S2/c1-21(2)33-41-30(22-5-3-6-23(17-22)42-49(45,46)32-26(35)7-4-8-27(32)36)31(48-33)28-11-12-37-34(40-28)39-24-9-10-29(38-18-24)44-14-13-43-15-16-47-20-25(43)19-44/h3-12,17-18,21,25,42H,13-16,19-20H2,1-2H3,(H,37,39,40)/t25-/m1/s1.
What are the key properties of N-[3-[5-[2-[[6-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-3-pyridinyl]amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzenesulfonamide?
N-[3-[5-[2-[[6-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-3-pyridinyl]amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzenesulfonamide has a molecular weight of 704.83 g/mol, XLogP of 6.13, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[2-[[6-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-3-pyridinyl]amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzenesulfonamide is sourced from PubChem (CID 46927810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).