(4-ethylpiperazin-1-yl)-[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]phenyl]methanone

C28H31F3N6O2 — CID 139390223

IUPAC(4-ethylpiperazin-1-yl)-[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]phenyl]methanone
SMILESCCN1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)N(C(C)C)CCO5)n3)cc2F)CC1
InChIInChI=1S/C28H31F3N6O2/c1-4-35-7-9-36(10-8-35)27(38)20-6-5-19(15-21(20)29)33-28-32-16-23(31)25(34-28)18-13-22(30)26-24(14-18)37(17(2)3)11-12-39-26/h5-6,13-17H,4,7-12H2,1-3H3,(H,32,33,34)
InChIKeyHFDVXFHTDRHDGR-UHFFFAOYSA-N
MW540.59 g/mol
LogP4.69
Rot. Bonds6

About (4-ethylpiperazin-1-yl)-[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]phenyl]methanone

(4-ethylpiperazin-1-yl)-[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]phenyl]methanone (PubChem CID 139390223) has the molecular formula C28H31F3N6O2 and a molecular weight of 540.59 g/mol. Its IUPAC name is (4-ethylpiperazin-1-yl)-[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]phenyl]methanone.

Molecular Properties

Compound Name(4-ethylpiperazin-1-yl)-[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]phenyl]methanone
PubChem CID139390223
Molecular FormulaC28H31F3N6O2
Molecular Weight540.59 g/mol
Exact Mass540.25
IUPAC Name(4-ethylpiperazin-1-yl)-[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]phenyl]methanone
SMILESCCN1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)N(C(C)C)CCO5)n3)cc2F)CC1
InChIInChI=1S/C28H31F3N6O2/c1-4-35-7-9-36(10-8-35)27(38)20-6-5-19(15-21(20)29)33-28-32-16-23(31)25(34-28)18-13-22(30)26-24(14-18)37(17(2)3)11-12-39-26/h5-6,13-17H,4,7-12H2,1-3H3,(H,32,33,34)
InChIKeyHFDVXFHTDRHDGR-UHFFFAOYSA-N
XLogP4.69
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.59
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4-ethylpiperazin-1-yl)-[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-ethylpiperazin-1-yl)-[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]phenyl]methanone?
The IUPAC name of (4-ethylpiperazin-1-yl)-[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]phenyl]methanone (CID 139390223) is (4-ethylpiperazin-1-yl)-[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]phenyl]methanone.
What is the SMILES notation for (4-ethylpiperazin-1-yl)-[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]phenyl]methanone?
The canonical SMILES for (4-ethylpiperazin-1-yl)-[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]phenyl]methanone is CCN1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)N(C(C)C)CCO5)n3)cc2F)CC1.
What is the InChIKey of (4-ethylpiperazin-1-yl)-[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]phenyl]methanone?
The InChIKey is HFDVXFHTDRHDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N6O2/c1-4-35-7-9-36(10-8-35)27(38)20-6-5-19(15-21(20)29)33-28-32-16-23(31)25(34-28)18-13-22(30)26-24(14-18)37(17(2)3)11-12-39-26/h5-6,13-17H,4,7-12H2,1-3H3,(H,32,33,34).
What are the key properties of (4-ethylpiperazin-1-yl)-[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]phenyl]methanone?
(4-ethylpiperazin-1-yl)-[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]phenyl]methanone has a molecular weight of 540.59 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylpiperazin-1-yl)-[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]phenyl]methanone is sourced from PubChem (CID 139390223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).