5-chloro-2-N-[4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

C33H45ClN6O3S — CID 59764575

About 5-chloro-2-N-[4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

5-chloro-2-N-[4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 59764575) has the molecular formula C33H45ClN6O3S and a molecular weight of 641.28 g/mol. Its IUPAC name is 5-chloro-2-N-[4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-2-N-[4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
• PubChem CID: 59764575
• Molecular Formula: C33H45ClN6O3S
• Molecular Weight: 641.28 g/mol
• Exact Mass: 640.30
• IUPAC Name: 5-chloro-2-N-[4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
• SMILES: CC(C)Oc1cc(C2CCN(C3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
• InChI: InChI=1S/C33H45ClN6O3S/c1-22(2)43-30-20-25(24-12-18-40(19-13-24)26-14-16-39(5)17-15-26)10-11-28(30)37-33-35-21-27(34)32(38-33)36-29-8-6-7-9-31(29)44(41,42)23(3)4/h6-11,20-24,26H,12-19H2,1-5H3,(H2,35,36,37,38)
• InChIKey: XMXBQTQWUSHRJG-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 99.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.28
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 5-chloro-2-N-[4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 59764575) is 5-chloro-2-N-[4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

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

The canonical SMILES for 5-chloro-2-N-[4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is CC(C)Oc1cc(C2CCN(C3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.

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

The InChIKey is XMXBQTQWUSHRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45ClN6O3S/c1-22(2)43-30-20-25(24-12-18-40(19-13-24)26-14-16-39(5)17-15-26)10-11-28(30)37-33-35-21-27(34)32(38-33)36-29-8-6-7-9-31(29)44(41,42)23(3)4/h6-11,20-24,26H,12-19H2,1-5H3,(H2,35,36,37,38).

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

5-chloro-2-N-[4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 641.28 g/mol, XLogP of 6.86, 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-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 59764575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).