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

C26H27F2N7O — CID 139575847

IUPACN-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazin-8-amine
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc5c(c4)OCC4CNCCN54)ncc3F)cc2n1C(C)C
InChIInChI=1S/C26H27F2N7O/c1-14(2)35-15(3)31-25-19(27)8-16(9-22(25)35)24-20(28)12-30-26(33-24)32-17-4-5-21-23(10-17)36-13-18-11-29-6-7-34(18)21/h4-5,8-10,12,14,18,29H,6-7,11,13H2,1-3H3,(H,30,32,33)
InChIKeyVCJAAXKOHYNXQD-UHFFFAOYSA-N
MW491.55 g/mol
LogP4.58
Rot. Bonds4

About N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-1,2,3,4,4a,5-hexahydropyrazino[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]-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazin-8-amine (PubChem CID 139575847) has the molecular formula C26H27F2N7O and a molecular weight of 491.55 g/mol. Its IUPAC name is N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-1,2,3,4,4a,5-hexahydropyrazino[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]-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazin-8-amine
PubChem CID139575847
Molecular FormulaC26H27F2N7O
Molecular Weight491.55 g/mol
Exact Mass491.22
IUPAC NameN-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazin-8-amine
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc5c(c4)OCC4CNCCN54)ncc3F)cc2n1C(C)C
InChIInChI=1S/C26H27F2N7O/c1-14(2)35-15(3)31-25-19(27)8-16(9-22(25)35)24-20(28)12-30-26(33-24)32-17-4-5-21-23(10-17)36-13-18-11-29-6-7-34(18)21/h4-5,8-10,12,14,18,29H,6-7,11,13H2,1-3H3,(H,30,32,33)
InChIKeyVCJAAXKOHYNXQD-UHFFFAOYSA-N
XLogP4.58
TPSA80.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-1,2,3,4,4a,5-hexahydropyrazino[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]-1,2,3,4,4a,5-hexahydropyrazino[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]-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazin-8-amine (CID 139575847) is N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-1,2,3,4,4a,5-hexahydropyrazino[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]-1,2,3,4,4a,5-hexahydropyrazino[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]-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazin-8-amine is Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(c4)OCC4CNCCN54)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]-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazin-8-amine?
The InChIKey is VCJAAXKOHYNXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N7O/c1-14(2)35-15(3)31-25-19(27)8-16(9-22(25)35)24-20(28)12-30-26(33-24)32-17-4-5-21-23(10-17)36-13-18-11-29-6-7-34(18)21/h4-5,8-10,12,14,18,29H,6-7,11,13H2,1-3H3,(H,30,32,33).
What are the key properties of N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-1,2,3,4,4a,5-hexahydropyrazino[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]-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazin-8-amine has a molecular weight of 491.55 g/mol, XLogP of 4.58, 4 rotatable bonds, 2 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]-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazin-8-amine is sourced from PubChem (CID 139575847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).