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

C28H35ClF2N6O3S — CID 129120339

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

5-chloro-2-N-[2-(difluoromethoxy)-4-[4-(dimethylamino)piperidin-1-yl]-5-methylphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 129120339) has the molecular formula C28H35ClF2N6O3S and a molecular weight of 609.14 g/mol. Its IUPAC name is 5-chloro-2-N-[2-(difluoromethoxy)-4-[4-(dimethylamino)piperidin-1-yl]-5-methylphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-2-N-[2-(difluoromethoxy)-4-[4-(dimethylamino)piperidin-1-yl]-5-methylphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
• PubChem CID: 129120339
• Molecular Formula: C28H35ClF2N6O3S
• Molecular Weight: 609.14 g/mol
• Exact Mass: 608.21
• IUPAC Name: 5-chloro-2-N-[2-(difluoromethoxy)-4-[4-(dimethylamino)piperidin-1-yl]-5-methylphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
• SMILES: Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(F)F)cc1N1CCC(N(C)C)CC1
• InChI: InChI=1S/C28H35ClF2N6O3S/c1-17(2)41(38,39)25-9-7-6-8-21(25)33-26-20(29)16-32-28(35-26)34-22-14-18(3)23(15-24(22)40-27(30)31)37-12-10-19(11-13-37)36(4)5/h6-9,14-17,19,27H,10-13H2,1-5H3,(H2,32,33,34,35)
• InChIKey: QYFCWBASTQCHMH-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 99.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.14
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[2-(difluoromethoxy)-4-[4-(dimethylamino)piperidin-1-yl]-5-methylphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The IUPAC name of 5-chloro-2-N-[2-(difluoromethoxy)-4-[4-(dimethylamino)piperidin-1-yl]-5-methylphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 129120339) is 5-chloro-2-N-[2-(difluoromethoxy)-4-[4-(dimethylamino)piperidin-1-yl]-5-methylphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 5-chloro-2-N-[2-(difluoromethoxy)-4-[4-(dimethylamino)piperidin-1-yl]-5-methylphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The canonical SMILES for 5-chloro-2-N-[2-(difluoromethoxy)-4-[4-(dimethylamino)piperidin-1-yl]-5-methylphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(F)F)cc1N1CCC(N(C)C)CC1.

What is the InChIKey of 5-chloro-2-N-[2-(difluoromethoxy)-4-[4-(dimethylamino)piperidin-1-yl]-5-methylphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The InChIKey is QYFCWBASTQCHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClF2N6O3S/c1-17(2)41(38,39)25-9-7-6-8-21(25)33-26-20(29)16-32-28(35-26)34-22-14-18(3)23(15-24(22)40-27(30)31)37-12-10-19(11-13-37)36(4)5/h6-9,14-17,19,27H,10-13H2,1-5H3,(H2,32,33,34,35).

What are the key properties of 5-chloro-2-N-[2-(difluoromethoxy)-4-[4-(dimethylamino)piperidin-1-yl]-5-methylphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

5-chloro-2-N-[2-(difluoromethoxy)-4-[4-(dimethylamino)piperidin-1-yl]-5-methylphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 609.14 g/mol, XLogP of 6.24, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-N-[2-(difluoromethoxy)-4-[4-(dimethylamino)piperidin-1-yl]-5-methylphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 129120339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).