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

C30H38ClFN6O3S — CID 143003196

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

5-chloro-2-N-[2-(fluoromethoxy)-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 143003196) has the molecular formula C30H38ClFN6O3S and a molecular weight of 617.19 g/mol. Its IUPAC name is 5-chloro-2-N-[2-(fluoromethoxy)-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-2-N-[2-(fluoromethoxy)-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
• PubChem CID: 143003196
• Molecular Formula: C30H38ClFN6O3S
• Molecular Weight: 617.19 g/mol
• Exact Mass: 616.24
• IUPAC Name: 5-chloro-2-N-[2-(fluoromethoxy)-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
• SMILES: CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCC(N4CCCCC4)CC3)cc2OCF)ncc1Cl
• InChI: InChI=1S/C30H38ClFN6O3S/c1-21(2)42(39,40)28-9-5-4-8-26(28)34-29-24(31)19-33-30(36-29)35-25-11-10-23(18-27(25)41-20-32)38-16-12-22(13-17-38)37-14-6-3-7-15-37/h4-5,8-11,18-19,21-22H,3,6-7,12-17,20H2,1-2H3,(H2,33,34,35,36)
• InChIKey: BKVFOJXVGRPNNF-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 99.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.19
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 5-chloro-2-N-[2-(fluoromethoxy)-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 143003196) is 5-chloro-2-N-[2-(fluoromethoxy)-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

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

The canonical SMILES for 5-chloro-2-N-[2-(fluoromethoxy)-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCC(N4CCCCC4)CC3)cc2OCF)ncc1Cl.

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

The InChIKey is BKVFOJXVGRPNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClFN6O3S/c1-21(2)42(39,40)28-9-5-4-8-26(28)34-29-24(31)19-33-30(36-29)35-25-11-10-23(18-27(25)41-20-32)38-16-12-22(13-17-38)37-14-6-3-7-15-37/h4-5,8-11,18-19,21-22H,3,6-7,12-17,20H2,1-2H3,(H2,33,34,35,36).

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

5-chloro-2-N-[2-(fluoromethoxy)-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 617.19 g/mol, XLogP of 6.56, 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-(fluoromethoxy)-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 143003196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).