4-[(2-chloro-4-methylsulfonylphenyl)methylamino]-2-[3-[1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrimidine-5-carbonitrile

C23H29ClN6O3S — CID 139363063

About 4-[(2-chloro-4-methylsulfonylphenyl)methylamino]-2-[3-[1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrimidine-5-carbonitrile

4-[(2-chloro-4-methylsulfonylphenyl)methylamino]-2-[3-[1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrimidine-5-carbonitrile (PubChem CID 139363063) has the molecular formula C23H29ClN6O3S and a molecular weight of 505.04 g/mol. Its IUPAC name is 4-[(2-chloro-4-methylsulfonylphenyl)methylamino]-2-[3-[1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-[(2-chloro-4-methylsulfonylphenyl)methylamino]-2-[3-[1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrimidine-5-carbonitrile
• PubChem CID: 139363063
• Molecular Formula: C23H29ClN6O3S
• Molecular Weight: 505.04 g/mol
• Exact Mass: 504.17
• IUPAC Name: 4-[(2-chloro-4-methylsulfonylphenyl)methylamino]-2-[3-[1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrimidine-5-carbonitrile
• SMILES: CS(=O)(=O)c1ccc(CNc2nc(N3CC(C4CCCN(CCO)C4)C3)ncc2C#N)c(Cl)c1
• InChI: InChI=1S/C23H29ClN6O3S/c1-34(32,33)20-5-4-16(21(24)9-20)11-26-22-18(10-25)12-27-23(28-22)30-14-19(15-30)17-3-2-6-29(13-17)7-8-31/h4-5,9,12,17,19,31H,2-3,6-8,11,13-15H2,1H3,(H,26,27,28)
• InChIKey: OOTWUYFRKJHETF-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 122.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.04
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-4-methylsulfonylphenyl)methylamino]-2-[3-[1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrimidine-5-carbonitrile?

The IUPAC name of 4-[(2-chloro-4-methylsulfonylphenyl)methylamino]-2-[3-[1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrimidine-5-carbonitrile (CID 139363063) is 4-[(2-chloro-4-methylsulfonylphenyl)methylamino]-2-[3-[1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrimidine-5-carbonitrile.

What is the SMILES notation for 4-[(2-chloro-4-methylsulfonylphenyl)methylamino]-2-[3-[1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrimidine-5-carbonitrile?

The canonical SMILES for 4-[(2-chloro-4-methylsulfonylphenyl)methylamino]-2-[3-[1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrimidine-5-carbonitrile is CS(=O)(=O)c1ccc(CNc2nc(N3CC(C4CCCN(CCO)C4)C3)ncc2C#N)c(Cl)c1.

What is the InChIKey of 4-[(2-chloro-4-methylsulfonylphenyl)methylamino]-2-[3-[1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrimidine-5-carbonitrile?

The InChIKey is OOTWUYFRKJHETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN6O3S/c1-34(32,33)20-5-4-16(21(24)9-20)11-26-22-18(10-25)12-27-23(28-22)30-14-19(15-30)17-3-2-6-29(13-17)7-8-31/h4-5,9,12,17,19,31H,2-3,6-8,11,13-15H2,1H3,(H,26,27,28).

What are the key properties of 4-[(2-chloro-4-methylsulfonylphenyl)methylamino]-2-[3-[1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrimidine-5-carbonitrile?

4-[(2-chloro-4-methylsulfonylphenyl)methylamino]-2-[3-[1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrimidine-5-carbonitrile has a molecular weight of 505.04 g/mol, XLogP of 2.16, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-chloro-4-methylsulfonylphenyl)methylamino]-2-[3-[1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 139363063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).