3-[3-[1-[5-chloro-4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]pyrimidin-2-yl]piperidin-4-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid

C29H39Cl2N5O2 — CID 170287114

About 3-[3-[1-[5-chloro-4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]pyrimidin-2-yl]piperidin-4-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid

3-[3-[1-[5-chloro-4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]pyrimidin-2-yl]piperidin-4-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid (PubChem CID 170287114) has the molecular formula C29H39Cl2N5O2 and a molecular weight of 560.57 g/mol. Its IUPAC name is 3-[3-[1-[5-chloro-4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]pyrimidin-2-yl]piperidin-4-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[3-[1-[5-chloro-4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]pyrimidin-2-yl]piperidin-4-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
• PubChem CID: 170287114
• Molecular Formula: C29H39Cl2N5O2
• Molecular Weight: 560.57 g/mol
• Exact Mass: 559.25
• IUPAC Name: 3-[3-[1-[5-chloro-4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]pyrimidin-2-yl]piperidin-4-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
• SMILES: Cc1ccc([C@@H](C)Nc2nc(N3CCC(C4CCCN(C5CC(C)(C(=O)O)C5)C4)CC3)ncc2Cl)c(Cl)c1
• InChI: InChI=1S/C29H39Cl2N5O2/c1-18-6-7-23(24(30)13-18)19(2)33-26-25(31)16-32-28(34-26)35-11-8-20(9-12-35)21-5-4-10-36(17-21)22-14-29(3,15-22)27(37)38/h6-7,13,16,19-22H,4-5,8-12,14-15,17H2,1-3H3,(H,37,38)(H,32,33,34)/t19-,21?,22?,29?/m1/s1
• InChIKey: PNTVWARMIPVQIO-IFWHICBYSA-N
• XLogP: 6.45
• TPSA: 81.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.57
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-[5-chloro-4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]pyrimidin-2-yl]piperidin-4-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid?

The IUPAC name of 3-[3-[1-[5-chloro-4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]pyrimidin-2-yl]piperidin-4-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid (CID 170287114) is 3-[3-[1-[5-chloro-4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]pyrimidin-2-yl]piperidin-4-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid.

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

The canonical SMILES for 3-[3-[1-[5-chloro-4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]pyrimidin-2-yl]piperidin-4-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid is Cc1ccc([C@@H](C)Nc2nc(N3CCC(C4CCCN(C5CC(C)(C(=O)O)C5)C4)CC3)ncc2Cl)c(Cl)c1.

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

The InChIKey is PNTVWARMIPVQIO-IFWHICBYSA-N. The full InChI is InChI=1S/C29H39Cl2N5O2/c1-18-6-7-23(24(30)13-18)19(2)33-26-25(31)16-32-28(34-26)35-11-8-20(9-12-35)21-5-4-10-36(17-21)22-14-29(3,15-22)27(37)38/h6-7,13,16,19-22H,4-5,8-12,14-15,17H2,1-3H3,(H,37,38)(H,32,33,34)/t19-,21?,22?,29?/m1/s1.

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

3-[3-[1-[5-chloro-4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]pyrimidin-2-yl]piperidin-4-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid has a molecular weight of 560.57 g/mol, XLogP of 6.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[1-[5-chloro-4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]pyrimidin-2-yl]piperidin-4-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 170287114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).