2-[4-[[[6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-N-[(4,4-dioxo-1,4-oxathian-2-yl)methyl]-5-fluoropyrimidin-4-amine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(2-methylthiolan-2-yl)ethyl]pyrimidine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-(2-thiophen-2-ylethyl)pyrimidine

C91H101F12N15O5S3 — CID 159854282

IUPAC2-[4-[[[6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-N-[(4,4-dioxo-1,4-oxathian-2-yl)methyl]-5-fluoropyrimidin-4-amine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(2-methylthiolan-2-yl)ethyl]pyrimidine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-(2-thiophen-2-ylethyl)pyrimidine
SMILESCC(F)(F)c1ccc(C2CCCN2c2ncnc(CCc3cccs3)c2F)cc1.CC(F)(F)c1ccc(C2CCCN2c2ncnc(NCC3CS(=O)(=O)CCO3)c2F)cc1.CC(F)(F)c1ccc(C2COCCN2c2ncnc(NCc3ccc(CC(N)=O)cc3)c2F)cc1.CC1(CCc2ncnc(N3CCCC3c3ccc(C(C)(F)F)cc3)c2F)CCCS1
InChIInChI=1S/C25H26F3N5O2.C23H28F3N3S.C22H22F3N3S.C21H25F3N4O3S/c1-25(27,28)19-8-6-18(7-9-19)20-14-35-11-10-33(20)24-22(26)23(31-15-32-24)30-13-17-4-2-16(3-5-17)12-21(29)34;1-22(11-4-14-30-22)12-10-18-20(24)21(28-15-27-18)29-13-3-5-19(29)16-6-8-17(9-7-16)23(2,25)26;1-22(24,25)16-8-6-15(7-9-16)19-5-2-12-28(19)21-20(23)18(26-14-27-21)11-10-17-4-3-13-29-17;1-21(23,24)15-6-4-14(5-7-15)17-3-2-8-28(17)20-18(22)19(26-13-27-20)25-11-16-12-32(29,30)10-9-31-16/h2-9,15,20H,10-14H2,1H3,(H2,29,34)(H,30,31,32);6-9,15,19H,3-5,10-14H2,1-2H3;3-4,6-9,13-14,19H,2,5,10-12H2,1H3;4-7,13,16-17H,2-3,8-12H2,1H3,(H,25,26,27)
InChIKeyNQICOOAUAXCDKA-UHFFFAOYSA-N
MW1809.09 g/mol
LogP19.44
Rot. Bonds26

About 2-[4-[[[6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-N-[(4,4-dioxo-1,4-oxathian-2-yl)methyl]-5-fluoropyrimidin-4-amine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(2-methylthiolan-2-yl)ethyl]pyrimidine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-(2-thiophen-2-ylethyl)pyrimidine

2-[4-[[[6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-N-[(4,4-dioxo-1,4-oxathian-2-yl)methyl]-5-fluoropyrimidin-4-amine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(2-methylthiolan-2-yl)ethyl]pyrimidine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-(2-thiophen-2-ylethyl)pyrimidine (PubChem CID 159854282) has the molecular formula C91H101F12N15O5S3 and a molecular weight of 1809.09 g/mol. Its IUPAC name is 2-[4-[[[6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-N-[(4,4-dioxo-1,4-oxathian-2-yl)methyl]-5-fluoropyrimidin-4-amine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(2-methylthiolan-2-yl)ethyl]pyrimidine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-(2-thiophen-2-ylethyl)pyrimidine.

Molecular Properties

Compound Name2-[4-[[[6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-N-[(4,4-dioxo-1,4-oxathian-2-yl)methyl]-5-fluoropyrimidin-4-amine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(2-methylthiolan-2-yl)ethyl]pyrimidine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-(2-thiophen-2-ylethyl)pyrimidine
PubChem CID159854282
Molecular FormulaC91H101F12N15O5S3
Molecular Weight1809.09 g/mol
Exact Mass1807.71
IUPAC Name2-[4-[[[6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-N-[(4,4-dioxo-1,4-oxathian-2-yl)methyl]-5-fluoropyrimidin-4-amine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(2-methylthiolan-2-yl)ethyl]pyrimidine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-(2-thiophen-2-ylethyl)pyrimidine
SMILESCC(F)(F)c1ccc(C2CCCN2c2ncnc(CCc3cccs3)c2F)cc1.CC(F)(F)c1ccc(C2CCCN2c2ncnc(NCC3CS(=O)(=O)CCO3)c2F)cc1.CC(F)(F)c1ccc(C2COCCN2c2ncnc(NCc3ccc(CC(N)=O)cc3)c2F)cc1.CC1(CCc2ncnc(N3CCCC3c3ccc(C(C)(F)F)cc3)c2F)CCCS1
InChIInChI=1S/C25H26F3N5O2.C23H28F3N3S.C22H22F3N3S.C21H25F3N4O3S/c1-25(27,28)19-8-6-18(7-9-19)20-14-35-11-10-33(20)24-22(26)23(31-15-32-24)30-13-17-4-2-16(3-5-17)12-21(29)34;1-22(11-4-14-30-22)12-10-18-20(24)21(28-15-27-18)29-13-3-5-19(29)16-6-8-17(9-7-16)23(2,25)26;1-22(24,25)16-8-6-15(7-9-16)19-5-2-12-28(19)21-20(23)18(26-14-27-21)11-10-17-4-3-13-29-17;1-21(23,24)15-6-4-14(5-7-15)17-3-2-8-28(17)20-18(22)19(26-13-27-20)25-11-16-12-32(29,30)10-9-31-16/h2-9,15,20H,10-14H2,1H3,(H2,29,34)(H,30,31,32);6-9,15,19H,3-5,10-14H2,1-2H3;3-4,6-9,13-14,19H,2,5,10-12H2,1H3;4-7,13,16-17H,2-3,8-12H2,1H3,(H,25,26,27)
InChIKeyNQICOOAUAXCDKA-UHFFFAOYSA-N
XLogP19.44
TPSA235.83 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds26
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001809.09
LogP ≤ 519.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Analyze 2-[4-[[[6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-N-[(4,4-dioxo-1,4-oxathian-2-yl)methyl]-5-fluoropyrimidin-4-amine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(2-methylthiolan-2-yl)ethyl]pyrimidine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-(2-thiophen-2-ylethyl)pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-N-[(4,4-dioxo-1,4-oxathian-2-yl)methyl]-5-fluoropyrimidin-4-amine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(2-methylthiolan-2-yl)ethyl]pyrimidine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-(2-thiophen-2-ylethyl)pyrimidine?
The IUPAC name of 2-[4-[[[6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-N-[(4,4-dioxo-1,4-oxathian-2-yl)methyl]-5-fluoropyrimidin-4-amine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(2-methylthiolan-2-yl)ethyl]pyrimidine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-(2-thiophen-2-ylethyl)pyrimidine (CID 159854282) is 2-[4-[[[6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-N-[(4,4-dioxo-1,4-oxathian-2-yl)methyl]-5-fluoropyrimidin-4-amine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(2-methylthiolan-2-yl)ethyl]pyrimidine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-(2-thiophen-2-ylethyl)pyrimidine.
What is the SMILES notation for 2-[4-[[[6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-N-[(4,4-dioxo-1,4-oxathian-2-yl)methyl]-5-fluoropyrimidin-4-amine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(2-methylthiolan-2-yl)ethyl]pyrimidine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-(2-thiophen-2-ylethyl)pyrimidine?
The canonical SMILES for 2-[4-[[[6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-N-[(4,4-dioxo-1,4-oxathian-2-yl)methyl]-5-fluoropyrimidin-4-amine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(2-methylthiolan-2-yl)ethyl]pyrimidine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-(2-thiophen-2-ylethyl)pyrimidine is CC(F)(F)c1ccc(C2CCCN2c2ncnc(CCc3cccs3)c2F)cc1.CC(F)(F)c1ccc(C2CCCN2c2ncnc(NCC3CS(=O)(=O)CCO3)c2F)cc1.CC(F)(F)c1ccc(C2COCCN2c2ncnc(NCc3ccc(CC(N)=O)cc3)c2F)cc1.CC1(CCc2ncnc(N3CCCC3c3ccc(C(C)(F)F)cc3)c2F)CCCS1.
What is the InChIKey of 2-[4-[[[6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-N-[(4,4-dioxo-1,4-oxathian-2-yl)methyl]-5-fluoropyrimidin-4-amine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(2-methylthiolan-2-yl)ethyl]pyrimidine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-(2-thiophen-2-ylethyl)pyrimidine?
The InChIKey is NQICOOAUAXCDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O2.C23H28F3N3S.C22H22F3N3S.C21H25F3N4O3S/c1-25(27,28)19-8-6-18(7-9-19)20-14-35-11-10-33(20)24-22(26)23(31-15-32-24)30-13-17-4-2-16(3-5-17)12-21(29)34;1-22(11-4-14-30-22)12-10-18-20(24)21(28-15-27-18)29-13-3-5-19(29)16-6-8-17(9-7-16)23(2,25)26;1-22(24,25)16-8-6-15(7-9-16)19-5-2-12-28(19)21-20(23)18(26-14-27-21)11-10-17-4-3-13-29-17;1-21(23,24)15-6-4-14(5-7-15)17-3-2-8-28(17)20-18(22)19(26-13-27-20)25-11-16-12-32(29,30)10-9-31-16/h2-9,15,20H,10-14H2,1H3,(H2,29,34)(H,30,31,32);6-9,15,19H,3-5,10-14H2,1-2H3;3-4,6-9,13-14,19H,2,5,10-12H2,1H3;4-7,13,16-17H,2-3,8-12H2,1H3,(H,25,26,27).
What are the key properties of 2-[4-[[[6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-N-[(4,4-dioxo-1,4-oxathian-2-yl)methyl]-5-fluoropyrimidin-4-amine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(2-methylthiolan-2-yl)ethyl]pyrimidine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-(2-thiophen-2-ylethyl)pyrimidine?
2-[4-[[[6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-N-[(4,4-dioxo-1,4-oxathian-2-yl)methyl]-5-fluoropyrimidin-4-amine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(2-methylthiolan-2-yl)ethyl]pyrimidine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-(2-thiophen-2-ylethyl)pyrimidine has a molecular weight of 1809.09 g/mol, XLogP of 19.44, 26 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-N-[(4,4-dioxo-1,4-oxathian-2-yl)methyl]-5-fluoropyrimidin-4-amine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(2-methylthiolan-2-yl)ethyl]pyrimidine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-(2-thiophen-2-ylethyl)pyrimidine is sourced from PubChem (CID 159854282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).