3-[(3R)-3-[1-[4-cyclopropyl-6-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid

C29H37Cl2N5O2 — CID 139344127

About 3-[(3R)-3-[1-[4-cyclopropyl-6-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid

3-[(3R)-3-[1-[4-cyclopropyl-6-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid (PubChem CID 139344127) has the molecular formula C29H37Cl2N5O2 and a molecular weight of 558.55 g/mol. Its IUPAC name is 3-[(3R)-3-[1-[4-cyclopropyl-6-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(3R)-3-[1-[4-cyclopropyl-6-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
• PubChem CID: 139344127
• Molecular Formula: C29H37Cl2N5O2
• Molecular Weight: 558.55 g/mol
• Exact Mass: 557.23
• IUPAC Name: 3-[(3R)-3-[1-[4-cyclopropyl-6-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
• SMILES: CC(Nc1cc(C2CC2)nc(N2CC([C@H]3CCCN(C4CC(C)(C(=O)O)C4)C3)C2)n1)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C29H37Cl2N5O2/c1-17(23-8-7-21(30)10-24(23)31)32-26-11-25(18-5-6-18)33-28(34-26)36-15-20(16-36)19-4-3-9-35(14-19)22-12-29(2,13-22)27(37)38/h7-8,10-11,17-20,22H,3-6,9,12-16H2,1-2H3,(H,37,38)(H,32,33,34)/t17?,19-,22?,29?/m0/s1
• InChIKey: KEOXPOGUOYHOPU-PYCNVNFZSA-N
• XLogP: 6.24
• TPSA: 81.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.55
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-[1-[4-cyclopropyl-6-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid?

The IUPAC name of 3-[(3R)-3-[1-[4-cyclopropyl-6-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid (CID 139344127) is 3-[(3R)-3-[1-[4-cyclopropyl-6-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid.

What is the SMILES notation for 3-[(3R)-3-[1-[4-cyclopropyl-6-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid?

The canonical SMILES for 3-[(3R)-3-[1-[4-cyclopropyl-6-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid is CC(Nc1cc(C2CC2)nc(N2CC([C@H]3CCCN(C4CC(C)(C(=O)O)C4)C3)C2)n1)c1ccc(Cl)cc1Cl.

What is the InChIKey of 3-[(3R)-3-[1-[4-cyclopropyl-6-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid?

The InChIKey is KEOXPOGUOYHOPU-PYCNVNFZSA-N. The full InChI is InChI=1S/C29H37Cl2N5O2/c1-17(23-8-7-21(30)10-24(23)31)32-26-11-25(18-5-6-18)33-28(34-26)36-15-20(16-36)19-4-3-9-35(14-19)22-12-29(2,13-22)27(37)38/h7-8,10-11,17-20,22H,3-6,9,12-16H2,1-2H3,(H,37,38)(H,32,33,34)/t17?,19-,22?,29?/m0/s1.

What are the key properties of 3-[(3R)-3-[1-[4-cyclopropyl-6-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid?

3-[(3R)-3-[1-[4-cyclopropyl-6-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid has a molecular weight of 558.55 g/mol, XLogP of 6.24, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R)-3-[1-[4-cyclopropyl-6-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 139344127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).