3-[3-[1-[4-[(2,4-dichlorophenyl)methylamino]-5,6-dimethylpyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid

C27H35Cl2N5O2 — CID 139363122

About 3-[3-[1-[4-[(2,4-dichlorophenyl)methylamino]-5,6-dimethylpyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid

3-[3-[1-[4-[(2,4-dichlorophenyl)methylamino]-5,6-dimethylpyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid (PubChem CID 139363122) has the molecular formula C27H35Cl2N5O2 and a molecular weight of 532.52 g/mol. Its IUPAC name is 3-[3-[1-[4-[(2,4-dichlorophenyl)methylamino]-5,6-dimethylpyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[3-[1-[4-[(2,4-dichlorophenyl)methylamino]-5,6-dimethylpyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
• PubChem CID: 139363122
• Molecular Formula: C27H35Cl2N5O2
• Molecular Weight: 532.52 g/mol
• Exact Mass: 531.22
• IUPAC Name: 3-[3-[1-[4-[(2,4-dichlorophenyl)methylamino]-5,6-dimethylpyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
• SMILES: Cc1nc(N2CC(C3CCCN(C4CC(C)(C(=O)O)C4)C3)C2)nc(NCc2ccc(Cl)cc2Cl)c1C
• InChI: InChI=1S/C27H35Cl2N5O2/c1-16-17(2)31-26(32-24(16)30-12-18-6-7-21(28)9-23(18)29)34-14-20(15-34)19-5-4-8-33(13-19)22-10-27(3,11-22)25(35)36/h6-7,9,19-20,22H,4-5,8,10-15H2,1-3H3,(H,35,36)(H,30,31,32)
• InChIKey: YKMDREJAVNUAAQ-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 81.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.52
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-[4-[(2,4-dichlorophenyl)methylamino]-5,6-dimethylpyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid?

The IUPAC name of 3-[3-[1-[4-[(2,4-dichlorophenyl)methylamino]-5,6-dimethylpyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid (CID 139363122) is 3-[3-[1-[4-[(2,4-dichlorophenyl)methylamino]-5,6-dimethylpyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid.

What is the SMILES notation for 3-[3-[1-[4-[(2,4-dichlorophenyl)methylamino]-5,6-dimethylpyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid?

The canonical SMILES for 3-[3-[1-[4-[(2,4-dichlorophenyl)methylamino]-5,6-dimethylpyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid is Cc1nc(N2CC(C3CCCN(C4CC(C)(C(=O)O)C4)C3)C2)nc(NCc2ccc(Cl)cc2Cl)c1C.

What is the InChIKey of 3-[3-[1-[4-[(2,4-dichlorophenyl)methylamino]-5,6-dimethylpyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid?

The InChIKey is YKMDREJAVNUAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35Cl2N5O2/c1-16-17(2)31-26(32-24(16)30-12-18-6-7-21(28)9-23(18)29)34-14-20(15-34)19-5-4-8-33(13-19)22-10-27(3,11-22)25(35)36/h6-7,9,19-20,22H,4-5,8,10-15H2,1-3H3,(H,35,36)(H,30,31,32).

What are the key properties of 3-[3-[1-[4-[(2,4-dichlorophenyl)methylamino]-5,6-dimethylpyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid?

3-[3-[1-[4-[(2,4-dichlorophenyl)methylamino]-5,6-dimethylpyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid has a molecular weight of 532.52 g/mol, XLogP of 5.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[1-[4-[(2,4-dichlorophenyl)methylamino]-5,6-dimethylpyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 139363122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).