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

C29H38F2N6O4S — CID 129120326

IUPAC5-(difluoromethoxy)-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCOc1cc(N2CCC(N(C)C)CC2)c(C)cc1Nc1ncc(OC(F)F)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C29H38F2N6O4S/c1-18(2)42(38,39)26-10-8-7-9-21(26)33-27-25(41-28(30)31)17-32-29(35-27)34-22-15-19(3)23(16-24(22)40-6)37-13-11-20(12-14-37)36(4)5/h7-10,15-18,20,28H,11-14H2,1-6H3,(H2,32,33,34,35)
InChIKeyJZEZYMDRSDIGLS-UHFFFAOYSA-N
MW604.72 g/mol
LogP5.59
Rot. Bonds11

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

5-(difluoromethoxy)-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 129120326) has the molecular formula C29H38F2N6O4S and a molecular weight of 604.72 g/mol. Its IUPAC name is 5-(difluoromethoxy)-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-(difluoromethoxy)-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID129120326
Molecular FormulaC29H38F2N6O4S
Molecular Weight604.72 g/mol
Exact Mass604.26
IUPAC Name5-(difluoromethoxy)-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCOc1cc(N2CCC(N(C)C)CC2)c(C)cc1Nc1ncc(OC(F)F)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C29H38F2N6O4S/c1-18(2)42(38,39)26-10-8-7-9-21(26)33-27-25(41-28(30)31)17-32-29(35-27)34-22-15-19(3)23(16-24(22)40-6)37-13-11-20(12-14-37)36(4)5/h7-10,15-18,20,28H,11-14H2,1-6H3,(H2,32,33,34,35)
InChIKeyJZEZYMDRSDIGLS-UHFFFAOYSA-N
XLogP5.59
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.72
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethoxy)-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-(difluoromethoxy)-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 129120326) is 5-(difluoromethoxy)-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-(difluoromethoxy)-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-(difluoromethoxy)-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is COc1cc(N2CCC(N(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-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is JZEZYMDRSDIGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F2N6O4S/c1-18(2)42(38,39)26-10-8-7-9-21(26)33-27-25(41-28(30)31)17-32-29(35-27)34-22-15-19(3)23(16-24(22)40-6)37-13-11-20(12-14-37)36(4)5/h7-10,15-18,20,28H,11-14H2,1-6H3,(H2,32,33,34,35).
What are the key properties of 5-(difluoromethoxy)-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
5-(difluoromethoxy)-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 604.72 g/mol, XLogP of 5.59, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethoxy)-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 129120326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).