5-(difluoromethoxy)-2-N-[2-(difluoromethoxy)-4-[4-(dimethylamino)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-(difluoromethoxy)-2-N-[2-methoxy-5-methyl-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

C57H72F6N12O8S2 — CID 158719686

IUPAC5-(difluoromethoxy)-2-N-[2-(difluoromethoxy)-4-[4-(dimethylamino)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-(difluoromethoxy)-2-N-[2-methoxy-5-methyl-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCC(N(C)C)CC3)cc2OC(F)F)ncc1OC(F)F.COc1cc(N2CCN(C(C)C)CC2)c(C)cc1Nc1ncc(OC(F)F)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C29H38F2N6O4S.C28H34F4N6O4S/c1-18(2)36-11-13-37(14-12-36)23-16-24(40-6)22(15-20(23)5)34-29-32-17-25(41-28(30)31)27(35-29)33-21-9-7-8-10-26(21)42(38,39)19(3)4;1-17(2)43(39,40)24-8-6-5-7-21(24)34-25-23(42-27(31)32)16-33-28(36-25)35-20-10-9-19(15-22(20)41-26(29)30)38-13-11-18(12-14-38)37(3)4/h7-10,15-19,28H,11-14H2,1-6H3,(H2,32,33,34,35);5-10,15-18,26-27H,11-14H2,1-4H3,(H2,33,34,35,36)
InChIKeyIJTHKIGDAYGFCY-UHFFFAOYSA-N
MW1231.40 g/mol
LogP11.47
Rot. Bonds23

About 5-(difluoromethoxy)-2-N-[2-(difluoromethoxy)-4-[4-(dimethylamino)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-(difluoromethoxy)-2-N-[2-methoxy-5-methyl-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

5-(difluoromethoxy)-2-N-[2-(difluoromethoxy)-4-[4-(dimethylamino)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-(difluoromethoxy)-2-N-[2-methoxy-5-methyl-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 158719686) has the molecular formula C57H72F6N12O8S2 and a molecular weight of 1231.40 g/mol. Its IUPAC name is 5-(difluoromethoxy)-2-N-[2-(difluoromethoxy)-4-[4-(dimethylamino)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-(difluoromethoxy)-2-N-[2-methoxy-5-methyl-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-(difluoromethoxy)-2-N-[2-(difluoromethoxy)-4-[4-(dimethylamino)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-(difluoromethoxy)-2-N-[2-methoxy-5-methyl-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID158719686
Molecular FormulaC57H72F6N12O8S2
Molecular Weight1231.40 g/mol
Exact Mass1230.49
IUPAC Name5-(difluoromethoxy)-2-N-[2-(difluoromethoxy)-4-[4-(dimethylamino)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-(difluoromethoxy)-2-N-[2-methoxy-5-methyl-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCC(N(C)C)CC3)cc2OC(F)F)ncc1OC(F)F.COc1cc(N2CCN(C(C)C)CC2)c(C)cc1Nc1ncc(OC(F)F)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C29H38F2N6O4S.C28H34F4N6O4S/c1-18(2)36-11-13-37(14-12-36)23-16-24(40-6)22(15-20(23)5)34-29-32-17-25(41-28(30)31)27(35-29)33-21-9-7-8-10-26(21)42(38,39)19(3)4;1-17(2)43(39,40)24-8-6-5-7-21(24)34-25-23(42-27(31)32)16-33-28(36-25)35-20-10-9-19(15-22(20)41-26(29)30)38-13-11-18(12-14-38)37(3)4/h7-10,15-19,28H,11-14H2,1-6H3,(H2,32,33,34,35);5-10,15-18,26-27H,11-14H2,1-4H3,(H2,33,34,35,36)
InChIKeyIJTHKIGDAYGFCY-UHFFFAOYSA-N
XLogP11.47
TPSA217.84 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds23
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001231.40
LogP ≤ 511.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Analyze 5-(difluoromethoxy)-2-N-[2-(difluoromethoxy)-4-[4-(dimethylamino)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-(difluoromethoxy)-2-N-[2-methoxy-5-methyl-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethoxy)-2-N-[2-(difluoromethoxy)-4-[4-(dimethylamino)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-(difluoromethoxy)-2-N-[2-methoxy-5-methyl-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-(difluoromethoxy)-2-N-[2-(difluoromethoxy)-4-[4-(dimethylamino)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-(difluoromethoxy)-2-N-[2-methoxy-5-methyl-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 158719686) is 5-(difluoromethoxy)-2-N-[2-(difluoromethoxy)-4-[4-(dimethylamino)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-(difluoromethoxy)-2-N-[2-methoxy-5-methyl-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-(difluoromethoxy)-2-N-[2-(difluoromethoxy)-4-[4-(dimethylamino)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-(difluoromethoxy)-2-N-[2-methoxy-5-methyl-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-(difluoromethoxy)-2-N-[2-(difluoromethoxy)-4-[4-(dimethylamino)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-(difluoromethoxy)-2-N-[2-methoxy-5-methyl-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCC(N(C)C)CC3)cc2OC(F)F)ncc1OC(F)F.COc1cc(N2CCN(C(C)C)CC2)c(C)cc1Nc1ncc(OC(F)F)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.
What is the InChIKey of 5-(difluoromethoxy)-2-N-[2-(difluoromethoxy)-4-[4-(dimethylamino)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-(difluoromethoxy)-2-N-[2-methoxy-5-methyl-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is IJTHKIGDAYGFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F2N6O4S.C28H34F4N6O4S/c1-18(2)36-11-13-37(14-12-36)23-16-24(40-6)22(15-20(23)5)34-29-32-17-25(41-28(30)31)27(35-29)33-21-9-7-8-10-26(21)42(38,39)19(3)4;1-17(2)43(39,40)24-8-6-5-7-21(24)34-25-23(42-27(31)32)16-33-28(36-25)35-20-10-9-19(15-22(20)41-26(29)30)38-13-11-18(12-14-38)37(3)4/h7-10,15-19,28H,11-14H2,1-6H3,(H2,32,33,34,35);5-10,15-18,26-27H,11-14H2,1-4H3,(H2,33,34,35,36).
What are the key properties of 5-(difluoromethoxy)-2-N-[2-(difluoromethoxy)-4-[4-(dimethylamino)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-(difluoromethoxy)-2-N-[2-methoxy-5-methyl-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
5-(difluoromethoxy)-2-N-[2-(difluoromethoxy)-4-[4-(dimethylamino)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-(difluoromethoxy)-2-N-[2-methoxy-5-methyl-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 1231.40 g/mol, XLogP of 11.47, 23 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethoxy)-2-N-[2-(difluoromethoxy)-4-[4-(dimethylamino)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-(difluoromethoxy)-2-N-[2-methoxy-5-methyl-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 158719686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).