3-[1-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]azetidin-3-yl]-1-(3-hydroxycyclobutyl)piperidine-2-carboxylic acid

C25H30Cl3N5O3 — CID 139344088

About 3-[1-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]azetidin-3-yl]-1-(3-hydroxycyclobutyl)piperidine-2-carboxylic acid

3-[1-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]azetidin-3-yl]-1-(3-hydroxycyclobutyl)piperidine-2-carboxylic acid (PubChem CID 139344088) has the molecular formula C25H30Cl3N5O3 and a molecular weight of 554.91 g/mol. Its IUPAC name is 3-[1-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]azetidin-3-yl]-1-(3-hydroxycyclobutyl)piperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[1-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]azetidin-3-yl]-1-(3-hydroxycyclobutyl)piperidine-2-carboxylic acid
• PubChem CID: 139344088
• Molecular Formula: C25H30Cl3N5O3
• Molecular Weight: 554.91 g/mol
• Exact Mass: 553.14
• IUPAC Name: 3-[1-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]azetidin-3-yl]-1-(3-hydroxycyclobutyl)piperidine-2-carboxylic acid
• SMILES: C[C@@H](Nc1nc(N2CC(C3CCCN(C4CC(O)C4)C3C(=O)O)C2)ncc1Cl)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C25H30Cl3N5O3/c1-13(18-5-4-15(26)7-20(18)27)30-23-21(28)10-29-25(31-23)32-11-14(12-32)19-3-2-6-33(22(19)24(35)36)16-8-17(34)9-16/h4-5,7,10,13-14,16-17,19,22,34H,2-3,6,8-9,11-12H2,1H3,(H,35,36)(H,29,30,31)/t13-,16?,17?,19?,22?/m1/s1
• InChIKey: QOVOWLXNONDWLG-VRMMHWAPSA-N
• XLogP: 4.73
• TPSA: 101.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.91
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[1-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]azetidin-3-yl]-1-(3-hydroxycyclobutyl)piperidine-2-carboxylic acid?

The IUPAC name of 3-[1-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]azetidin-3-yl]-1-(3-hydroxycyclobutyl)piperidine-2-carboxylic acid (CID 139344088) is 3-[1-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]azetidin-3-yl]-1-(3-hydroxycyclobutyl)piperidine-2-carboxylic acid.

What is the SMILES notation for 3-[1-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]azetidin-3-yl]-1-(3-hydroxycyclobutyl)piperidine-2-carboxylic acid?

The canonical SMILES for 3-[1-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]azetidin-3-yl]-1-(3-hydroxycyclobutyl)piperidine-2-carboxylic acid is C[C@@H](Nc1nc(N2CC(C3CCCN(C4CC(O)C4)C3C(=O)O)C2)ncc1Cl)c1ccc(Cl)cc1Cl.

What is the InChIKey of 3-[1-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]azetidin-3-yl]-1-(3-hydroxycyclobutyl)piperidine-2-carboxylic acid?

The InChIKey is QOVOWLXNONDWLG-VRMMHWAPSA-N. The full InChI is InChI=1S/C25H30Cl3N5O3/c1-13(18-5-4-15(26)7-20(18)27)30-23-21(28)10-29-25(31-23)32-11-14(12-32)19-3-2-6-33(22(19)24(35)36)16-8-17(34)9-16/h4-5,7,10,13-14,16-17,19,22,34H,2-3,6,8-9,11-12H2,1H3,(H,35,36)(H,29,30,31)/t13-,16?,17?,19?,22?/m1/s1.

What are the key properties of 3-[1-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]azetidin-3-yl]-1-(3-hydroxycyclobutyl)piperidine-2-carboxylic acid?

3-[1-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]azetidin-3-yl]-1-(3-hydroxycyclobutyl)piperidine-2-carboxylic acid has a molecular weight of 554.91 g/mol, XLogP of 4.73, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]azetidin-3-yl]-1-(3-hydroxycyclobutyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 139344088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).