2-[[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-N-(2,2-difluoroethyl)benzamide

C22H22BrF2N5O4 — CID 156831488

IUPAC2-[[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-N-(2,2-difluoroethyl)benzamide
SMILESCOc1cc(Nc2ncc(Br)c(Nc3ccccc3C(=O)NCC(F)F)n2)cc(OC)c1OC
InChIInChI=1S/C22H22BrF2N5O4/c1-32-16-8-12(9-17(33-2)19(16)34-3)28-22-27-10-14(23)20(30-22)29-15-7-5-4-6-13(15)21(31)26-11-18(24)25/h4-10,18H,11H2,1-3H3,(H,26,31)(H2,27,28,29,30)
InChIKeyZLYNUIKLOVCPDE-UHFFFAOYSA-N
MW538.35 g/mol
LogP4.75
Rot. Bonds10

About 2-[[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-N-(2,2-difluoroethyl)benzamide

2-[[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-N-(2,2-difluoroethyl)benzamide (PubChem CID 156831488) has the molecular formula C22H22BrF2N5O4 and a molecular weight of 538.35 g/mol. Its IUPAC name is 2-[[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-N-(2,2-difluoroethyl)benzamide.

Molecular Properties

Compound Name2-[[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-N-(2,2-difluoroethyl)benzamide
PubChem CID156831488
Molecular FormulaC22H22BrF2N5O4
Molecular Weight538.35 g/mol
Exact Mass537.08
IUPAC Name2-[[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-N-(2,2-difluoroethyl)benzamide
SMILESCOc1cc(Nc2ncc(Br)c(Nc3ccccc3C(=O)NCC(F)F)n2)cc(OC)c1OC
InChIInChI=1S/C22H22BrF2N5O4/c1-32-16-8-12(9-17(33-2)19(16)34-3)28-22-27-10-14(23)20(30-22)29-15-7-5-4-6-13(15)21(31)26-11-18(24)25/h4-10,18H,11H2,1-3H3,(H,26,31)(H2,27,28,29,30)
InChIKeyZLYNUIKLOVCPDE-UHFFFAOYSA-N
XLogP4.75
TPSA106.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.35
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-N-(2,2-difluoroethyl)benzamide?
The IUPAC name of 2-[[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-N-(2,2-difluoroethyl)benzamide (CID 156831488) is 2-[[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-N-(2,2-difluoroethyl)benzamide.
What is the SMILES notation for 2-[[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-N-(2,2-difluoroethyl)benzamide?
The canonical SMILES for 2-[[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-N-(2,2-difluoroethyl)benzamide is COc1cc(Nc2ncc(Br)c(Nc3ccccc3C(=O)NCC(F)F)n2)cc(OC)c1OC.
What is the InChIKey of 2-[[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-N-(2,2-difluoroethyl)benzamide?
The InChIKey is ZLYNUIKLOVCPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrF2N5O4/c1-32-16-8-12(9-17(33-2)19(16)34-3)28-22-27-10-14(23)20(30-22)29-15-7-5-4-6-13(15)21(31)26-11-18(24)25/h4-10,18H,11H2,1-3H3,(H,26,31)(H2,27,28,29,30).
What are the key properties of 2-[[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-N-(2,2-difluoroethyl)benzamide?
2-[[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-N-(2,2-difluoroethyl)benzamide has a molecular weight of 538.35 g/mol, XLogP of 4.75, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-N-(2,2-difluoroethyl)benzamide is sourced from PubChem (CID 156831488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).