3-[2-[(3R)-1-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]pyrrolidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid

C27H34Cl3N5O2 — CID 170287378

About 3-[2-[(3R)-1-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]pyrrolidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid

3-[2-[(3R)-1-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]pyrrolidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid (PubChem CID 170287378) has the molecular formula C27H34Cl3N5O2 and a molecular weight of 566.96 g/mol. Its IUPAC name is 3-[2-[(3R)-1-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]pyrrolidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-[(3R)-1-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]pyrrolidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
• PubChem CID: 170287378
• Molecular Formula: C27H34Cl3N5O2
• Molecular Weight: 566.96 g/mol
• Exact Mass: 565.18
• IUPAC Name: 3-[2-[(3R)-1-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]pyrrolidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
• SMILES: CC(Nc1nc(N2CC[C@@H](C3CCCCN3C3CC(C)(C(=O)O)C3)C2)ncc1Cl)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C27H34Cl3N5O2/c1-16(20-7-6-18(28)11-21(20)29)32-24-22(30)14-31-26(33-24)34-10-8-17(15-34)23-5-3-4-9-35(23)19-12-27(2,13-19)25(36)37/h6-7,11,14,16-17,19,23H,3-5,8-10,12-13,15H2,1-2H3,(H,36,37)(H,31,32,33)/t16?,17-,19?,23?,27?/m1/s1
• InChIKey: GUGQXOWANFWJBB-BCORWAAWSA-N
• XLogP: 6.54
• TPSA: 81.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.96
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3R)-1-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]pyrrolidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid?

The IUPAC name of 3-[2-[(3R)-1-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]pyrrolidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid (CID 170287378) is 3-[2-[(3R)-1-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]pyrrolidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid.

What is the SMILES notation for 3-[2-[(3R)-1-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]pyrrolidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid?

The canonical SMILES for 3-[2-[(3R)-1-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]pyrrolidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid is CC(Nc1nc(N2CC[C@@H](C3CCCCN3C3CC(C)(C(=O)O)C3)C2)ncc1Cl)c1ccc(Cl)cc1Cl.

What is the InChIKey of 3-[2-[(3R)-1-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]pyrrolidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid?

The InChIKey is GUGQXOWANFWJBB-BCORWAAWSA-N. The full InChI is InChI=1S/C27H34Cl3N5O2/c1-16(20-7-6-18(28)11-21(20)29)32-24-22(30)14-31-26(33-24)34-10-8-17(15-34)23-5-3-4-9-35(23)19-12-27(2,13-19)25(36)37/h6-7,11,14,16-17,19,23H,3-5,8-10,12-13,15H2,1-2H3,(H,36,37)(H,31,32,33)/t16?,17-,19?,23?,27?/m1/s1.

What are the key properties of 3-[2-[(3R)-1-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]pyrrolidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid?

3-[2-[(3R)-1-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]pyrrolidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid has a molecular weight of 566.96 g/mol, XLogP of 6.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(3R)-1-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]pyrrolidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 170287378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).