N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-(2,2,2-trifluoroethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine

C28H28F5N7O — CID 139575850

IUPACN-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-(2,2,2-trifluoroethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc5c(c4)OCC4CN(CC(F)(F)F)CCN54)ncc3F)cc2n1C(C)C
InChIInChI=1S/C28H28F5N7O/c1-15(2)40-16(3)35-26-20(29)8-17(9-23(26)40)25-21(30)11-34-27(37-25)36-18-4-5-22-24(10-18)41-13-19-12-38(6-7-39(19)22)14-28(31,32)33/h4-5,8-11,15,19H,6-7,12-14H2,1-3H3,(H,34,36,37)
InChIKeyDARFMASMKFWXIX-UHFFFAOYSA-N
MW573.57 g/mol
LogP5.85
Rot. Bonds5

About N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-(2,2,2-trifluoroethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine

N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-(2,2,2-trifluoroethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine (PubChem CID 139575850) has the molecular formula C28H28F5N7O and a molecular weight of 573.57 g/mol. Its IUPAC name is N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-(2,2,2-trifluoroethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine.

Molecular Properties

Compound NameN-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-(2,2,2-trifluoroethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine
PubChem CID139575850
Molecular FormulaC28H28F5N7O
Molecular Weight573.57 g/mol
Exact Mass573.23
IUPAC NameN-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-(2,2,2-trifluoroethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc5c(c4)OCC4CN(CC(F)(F)F)CCN54)ncc3F)cc2n1C(C)C
InChIInChI=1S/C28H28F5N7O/c1-15(2)40-16(3)35-26-20(29)8-17(9-23(26)40)25-21(30)11-34-27(37-25)36-18-4-5-22-24(10-18)41-13-19-12-38(6-7-39(19)22)14-28(31,32)33/h4-5,8-11,15,19H,6-7,12-14H2,1-3H3,(H,34,36,37)
InChIKeyDARFMASMKFWXIX-UHFFFAOYSA-N
XLogP5.85
TPSA71.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.57
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-(2,2,2-trifluoroethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-(2,2,2-trifluoroethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine?
The IUPAC name of N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-(2,2,2-trifluoroethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine (CID 139575850) is N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-(2,2,2-trifluoroethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine.
What is the SMILES notation for N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-(2,2,2-trifluoroethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine?
The canonical SMILES for N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-(2,2,2-trifluoroethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine is Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(c4)OCC4CN(CC(F)(F)F)CCN54)ncc3F)cc2n1C(C)C.
What is the InChIKey of N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-(2,2,2-trifluoroethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine?
The InChIKey is DARFMASMKFWXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F5N7O/c1-15(2)40-16(3)35-26-20(29)8-17(9-23(26)40)25-21(30)11-34-27(37-25)36-18-4-5-22-24(10-18)41-13-19-12-38(6-7-39(19)22)14-28(31,32)33/h4-5,8-11,15,19H,6-7,12-14H2,1-3H3,(H,34,36,37).
What are the key properties of N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-(2,2,2-trifluoroethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine?
N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-(2,2,2-trifluoroethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine has a molecular weight of 573.57 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-(2,2,2-trifluoroethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine is sourced from PubChem (CID 139575850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).