5-chloro-2-N-[4-(4-piperidin-1-ylpiperidin-1-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

C31H38ClF3N6O3S — CID 59737627

About 5-chloro-2-N-[4-(4-piperidin-1-ylpiperidin-1-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

5-chloro-2-N-[4-(4-piperidin-1-ylpiperidin-1-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 59737627) has the molecular formula C31H38ClF3N6O3S and a molecular weight of 667.20 g/mol. Its IUPAC name is 5-chloro-2-N-[4-(4-piperidin-1-ylpiperidin-1-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-2-N-[4-(4-piperidin-1-ylpiperidin-1-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
• PubChem CID: 59737627
• Molecular Formula: C31H38ClF3N6O3S
• Molecular Weight: 667.20 g/mol
• Exact Mass: 666.24
• IUPAC Name: 5-chloro-2-N-[4-(4-piperidin-1-ylpiperidin-1-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
• SMILES: CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCC(N4CCCCC4)CC3)cc2OCC(F)(F)F)ncc1Cl
• InChI: InChI=1S/C31H38ClF3N6O3S/c1-21(2)45(42,43)28-9-5-4-8-26(28)37-29-24(32)19-36-30(39-29)38-25-11-10-23(18-27(25)44-20-31(33,34)35)41-16-12-22(13-17-41)40-14-6-3-7-15-40/h4-5,8-11,18-19,21-22H,3,6-7,12-17,20H2,1-2H3,(H2,36,37,38,39)
• InChIKey: HVYLLYVMMNEENQ-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 99.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.20
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 5-chloro-2-N-[4-(4-piperidin-1-ylpiperidin-1-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 59737627) is 5-chloro-2-N-[4-(4-piperidin-1-ylpiperidin-1-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

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

The canonical SMILES for 5-chloro-2-N-[4-(4-piperidin-1-ylpiperidin-1-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCC(N4CCCCC4)CC3)cc2OCC(F)(F)F)ncc1Cl.

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

The InChIKey is HVYLLYVMMNEENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClF3N6O3S/c1-21(2)45(42,43)28-9-5-4-8-26(28)37-29-24(32)19-36-30(39-29)38-25-11-10-23(18-27(25)44-20-31(33,34)35)41-16-12-22(13-17-41)40-14-6-3-7-15-40/h4-5,8-11,18-19,21-22H,3,6-7,12-17,20H2,1-2H3,(H2,36,37,38,39).

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

5-chloro-2-N-[4-(4-piperidin-1-ylpiperidin-1-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 667.20 g/mol, XLogP of 7.20, 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-[4-(4-piperidin-1-ylpiperidin-1-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 59737627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).