3-[3-[1-[5-cyclopropyl-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid

C29H37Cl2N5O2 — CID 139344175

About 3-[3-[1-[5-cyclopropyl-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid

3-[3-[1-[5-cyclopropyl-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid (PubChem CID 139344175) has the molecular formula C29H37Cl2N5O2 and a molecular weight of 558.55 g/mol. Its IUPAC name is 3-[3-[1-[5-cyclopropyl-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[3-[1-[5-cyclopropyl-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
• PubChem CID: 139344175
• Molecular Formula: C29H37Cl2N5O2
• Molecular Weight: 558.55 g/mol
• Exact Mass: 557.23
• IUPAC Name: 3-[3-[1-[5-cyclopropyl-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
• SMILES: C[C@@H](Nc1nc(N2CC(C3CCCN(C4CC(C)(C(=O)O)C4)C3)C2)ncc1C1CC1)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C29H37Cl2N5O2/c1-17(23-8-7-21(30)10-25(23)31)33-26-24(18-5-6-18)13-32-28(34-26)36-15-20(16-36)19-4-3-9-35(14-19)22-11-29(2,12-22)27(37)38/h7-8,10,13,17-20,22H,3-6,9,11-12,14-16H2,1-2H3,(H,37,38)(H,32,33,34)/t17-,19?,22?,29?/m1/s1
• InChIKey: YTEOLINBDYJKHQ-QRNDZAKUSA-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-[3-[1-[5-cyclopropyl-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid?

The IUPAC name of 3-[3-[1-[5-cyclopropyl-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid (CID 139344175) is 3-[3-[1-[5-cyclopropyl-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid.

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

The canonical SMILES for 3-[3-[1-[5-cyclopropyl-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid is C[C@@H](Nc1nc(N2CC(C3CCCN(C4CC(C)(C(=O)O)C4)C3)C2)ncc1C1CC1)c1ccc(Cl)cc1Cl.

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

The InChIKey is YTEOLINBDYJKHQ-QRNDZAKUSA-N. The full InChI is InChI=1S/C29H37Cl2N5O2/c1-17(23-8-7-21(30)10-25(23)31)33-26-24(18-5-6-18)13-32-28(34-26)36-15-20(16-36)19-4-3-9-35(14-19)22-11-29(2,12-22)27(37)38/h7-8,10,13,17-20,22H,3-6,9,11-12,14-16H2,1-2H3,(H,37,38)(H,32,33,34)/t17-,19?,22?,29?/m1/s1.

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

3-[3-[1-[5-cyclopropyl-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]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-[3-[1-[5-cyclopropyl-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 139344175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).