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

C28H34F4N6O4S — CID 129120327

IUPAC5-(difluoromethoxy)-2-N-[2-(difluoromethoxy)-4-[4-(dimethylamino)piperidin-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
InChIInChI=1S/C28H34F4N6O4S/c1-17(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/h5-10,15-18,26-27H,11-14H2,1-4H3,(H2,33,34,35,36)
InChIKeyGFOUNFQNWMZLMK-UHFFFAOYSA-N
MW626.68 g/mol
LogP5.88
Rot. Bonds12

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-(difluoromethoxy)-4-[4-(dimethylamino)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 129120327) has the molecular formula C28H34F4N6O4S and a molecular weight of 626.68 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.

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
PubChem CID129120327
Molecular FormulaC28H34F4N6O4S
Molecular Weight626.68 g/mol
Exact Mass626.23
IUPAC Name5-(difluoromethoxy)-2-N-[2-(difluoromethoxy)-4-[4-(dimethylamino)piperidin-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
InChIInChI=1S/C28H34F4N6O4S/c1-17(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/h5-10,15-18,26-27H,11-14H2,1-4H3,(H2,33,34,35,36)
InChIKeyGFOUNFQNWMZLMK-UHFFFAOYSA-N
XLogP5.88
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.68
LogP ≤ 55.88
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-[2-(difluoromethoxy)-4-[4-(dimethylamino)piperidin-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 (CID 129120327) is 5-(difluoromethoxy)-2-N-[2-(difluoromethoxy)-4-[4-(dimethylamino)piperidin-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?
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 is CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCC(N(C)C)CC3)cc2OC(F)F)ncc1OC(F)F.
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?
The InChIKey is GFOUNFQNWMZLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F4N6O4S/c1-17(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/h5-10,15-18,26-27H,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-(difluoromethoxy)-4-[4-(dimethylamino)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 626.68 g/mol, XLogP of 5.88, 12 rotatable bonds, 2 hydrogen bond donors, and 10 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 is sourced from PubChem (CID 129120327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).