1-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]propan-1-one;4-N-cyclopropyl-2-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;ethane

C39H39BrF5N7O7 — CID 145025601

IUPAC1-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]propan-1-one;4-N-cyclopropyl-2-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;ethane
SMILESCC.CCC(=O)c1ccccc1Oc1nc(Nc2cc(OC)c(OC)c(OC)c2)ncc1Br.FC1(F)Oc2ccc(Nc3ncc(C(F)(F)F)c(NC4CC4)n3)cc2O1
InChIInChI=1S/C22H22BrN3O5.C15H11F5N4O2.C2H6/c1-5-16(27)14-8-6-7-9-17(14)31-21-15(23)12-24-22(26-21)25-13-10-18(28-2)20(30-4)19(11-13)29-3;16-14(17,18)9-6-21-13(24-12(9)22-7-1-2-7)23-8-3-4-10-11(5-8)26-15(19,20)25-10;1-2/h6-12H,5H2,1-4H3,(H,24,25,26);3-7H,1-2H2,(H2,21,22,23,24);1-2H3
InChIKeyVYVBTBZBIRFWPZ-UHFFFAOYSA-N
MW892.68 g/mol
LogP10.55
Rot. Bonds13

About 1-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]propan-1-one;4-N-cyclopropyl-2-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;ethane

1-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]propan-1-one;4-N-cyclopropyl-2-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;ethane (PubChem CID 145025601) has the molecular formula C39H39BrF5N7O7 and a molecular weight of 892.68 g/mol. Its IUPAC name is 1-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]propan-1-one;4-N-cyclopropyl-2-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;ethane.

Molecular Properties

Compound Name1-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]propan-1-one;4-N-cyclopropyl-2-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;ethane
PubChem CID145025601
Molecular FormulaC39H39BrF5N7O7
Molecular Weight892.68 g/mol
Exact Mass891.20
IUPAC Name1-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]propan-1-one;4-N-cyclopropyl-2-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;ethane
SMILESCC.CCC(=O)c1ccccc1Oc1nc(Nc2cc(OC)c(OC)c(OC)c2)ncc1Br.FC1(F)Oc2ccc(Nc3ncc(C(F)(F)F)c(NC4CC4)n3)cc2O1
InChIInChI=1S/C22H22BrN3O5.C15H11F5N4O2.C2H6/c1-5-16(27)14-8-6-7-9-17(14)31-21-15(23)12-24-22(26-21)25-13-10-18(28-2)20(30-4)19(11-13)29-3;16-14(17,18)9-6-21-13(24-12(9)22-7-1-2-7)23-8-3-4-10-11(5-8)26-15(19,20)25-10;1-2/h6-12H,5H2,1-4H3,(H,24,25,26);3-7H,1-2H2,(H2,21,22,23,24);1-2H3
InChIKeyVYVBTBZBIRFWPZ-UHFFFAOYSA-N
XLogP10.55
TPSA160.10 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500892.68
LogP ≤ 510.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze 1-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]propan-1-one;4-N-cyclopropyl-2-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]propan-1-one;4-N-cyclopropyl-2-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;ethane?
The IUPAC name of 1-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]propan-1-one;4-N-cyclopropyl-2-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;ethane (CID 145025601) is 1-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]propan-1-one;4-N-cyclopropyl-2-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;ethane.
What is the SMILES notation for 1-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]propan-1-one;4-N-cyclopropyl-2-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;ethane?
The canonical SMILES for 1-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]propan-1-one;4-N-cyclopropyl-2-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;ethane is CC.CCC(=O)c1ccccc1Oc1nc(Nc2cc(OC)c(OC)c(OC)c2)ncc1Br.FC1(F)Oc2ccc(Nc3ncc(C(F)(F)F)c(NC4CC4)n3)cc2O1.
What is the InChIKey of 1-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]propan-1-one;4-N-cyclopropyl-2-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;ethane?
The InChIKey is VYVBTBZBIRFWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O5.C15H11F5N4O2.C2H6/c1-5-16(27)14-8-6-7-9-17(14)31-21-15(23)12-24-22(26-21)25-13-10-18(28-2)20(30-4)19(11-13)29-3;16-14(17,18)9-6-21-13(24-12(9)22-7-1-2-7)23-8-3-4-10-11(5-8)26-15(19,20)25-10;1-2/h6-12H,5H2,1-4H3,(H,24,25,26);3-7H,1-2H2,(H2,21,22,23,24);1-2H3.
What are the key properties of 1-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]propan-1-one;4-N-cyclopropyl-2-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;ethane?
1-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]propan-1-one;4-N-cyclopropyl-2-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;ethane has a molecular weight of 892.68 g/mol, XLogP of 10.55, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]propan-1-one;4-N-cyclopropyl-2-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;ethane is sourced from PubChem (CID 145025601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).