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

C27H29F2N7O3S — CID 139575842

IUPACN-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-methylsulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc5c(c4)OCC4CN(S(C)(=O)=O)CCN54)ncc3F)cc2n1C(C)C
InChIInChI=1S/C27H29F2N7O3S/c1-15(2)36-16(3)31-26-20(28)9-17(10-23(26)36)25-21(29)12-30-27(33-25)32-18-5-6-22-24(11-18)39-14-19-13-34(40(4,37)38)7-8-35(19)22/h5-6,9-12,15,19H,7-8,13-14H2,1-4H3,(H,30,32,33)
InChIKeyUTAIPROALXHXIV-UHFFFAOYSA-N
MW569.64 g/mol
LogP4.25
Rot. Bonds5

About N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-methylsulfonyl-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-methylsulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine (PubChem CID 139575842) has the molecular formula C27H29F2N7O3S and a molecular weight of 569.64 g/mol. Its IUPAC name is N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-methylsulfonyl-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-methylsulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine
PubChem CID139575842
Molecular FormulaC27H29F2N7O3S
Molecular Weight569.64 g/mol
Exact Mass569.20
IUPAC NameN-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-methylsulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc5c(c4)OCC4CN(S(C)(=O)=O)CCN54)ncc3F)cc2n1C(C)C
InChIInChI=1S/C27H29F2N7O3S/c1-15(2)36-16(3)31-26-20(28)9-17(10-23(26)36)25-21(29)12-30-27(33-25)32-18-5-6-22-24(11-18)39-14-19-13-34(40(4,37)38)7-8-35(19)22/h5-6,9-12,15,19H,7-8,13-14H2,1-4H3,(H,30,32,33)
InChIKeyUTAIPROALXHXIV-UHFFFAOYSA-N
XLogP4.25
TPSA105.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.64
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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-methylsulfonyl-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-methylsulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine (CID 139575842) is N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-methylsulfonyl-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-methylsulfonyl-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-methylsulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine is Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(c4)OCC4CN(S(C)(=O)=O)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-methylsulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine?
The InChIKey is UTAIPROALXHXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N7O3S/c1-15(2)36-16(3)31-26-20(28)9-17(10-23(26)36)25-21(29)12-30-27(33-25)32-18-5-6-22-24(11-18)39-14-19-13-34(40(4,37)38)7-8-35(19)22/h5-6,9-12,15,19H,7-8,13-14H2,1-4H3,(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]-3-methylsulfonyl-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-methylsulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine has a molecular weight of 569.64 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 9 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-methylsulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine is sourced from PubChem (CID 139575842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).