3-[(3R)-3-[1-[4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]-5,6-dimethylpyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid

C29H40ClN5O2 — CID 157407028

About 3-[(3R)-3-[1-[4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]-5,6-dimethylpyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid

3-[(3R)-3-[1-[4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]-5,6-dimethylpyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid (PubChem CID 157407028) has the molecular formula C29H40ClN5O2 and a molecular weight of 526.13 g/mol. Its IUPAC name is 3-[(3R)-3-[1-[4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]-5,6-dimethylpyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(3R)-3-[1-[4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]-5,6-dimethylpyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
• PubChem CID: 157407028
• Molecular Formula: C29H40ClN5O2
• Molecular Weight: 526.13 g/mol
• Exact Mass: 525.29
• IUPAC Name: 3-[(3R)-3-[1-[4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]-5,6-dimethylpyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
• SMILES: Cc1ccc([C@@H](C)Nc2nc(N3CC([C@H]4CCCN(C5CC(C)(C(=O)O)C5)C4)C3)nc(C)c2C)c(Cl)c1
• InChI: InChI=1S/C29H40ClN5O2/c1-17-8-9-24(25(30)11-17)20(4)31-26-18(2)19(3)32-28(33-26)35-15-22(16-35)21-7-6-10-34(14-21)23-12-29(5,13-23)27(36)37/h8-9,11,20-23H,6-7,10,12-16H2,1-5H3,(H,36,37)(H,31,32,33)/t20-,21+,23?,29?/m1/s1
• InChIKey: NWOFQHSTYOXFGD-QKIGKEJNSA-N
• XLogP: 5.63
• 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	526.13
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-[1-[4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]-5,6-dimethylpyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid?

The IUPAC name of 3-[(3R)-3-[1-[4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]-5,6-dimethylpyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid (CID 157407028) is 3-[(3R)-3-[1-[4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]-5,6-dimethylpyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid.

What is the SMILES notation for 3-[(3R)-3-[1-[4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]-5,6-dimethylpyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid?

The canonical SMILES for 3-[(3R)-3-[1-[4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]-5,6-dimethylpyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid is Cc1ccc([C@@H](C)Nc2nc(N3CC([C@H]4CCCN(C5CC(C)(C(=O)O)C5)C4)C3)nc(C)c2C)c(Cl)c1.

What is the InChIKey of 3-[(3R)-3-[1-[4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]-5,6-dimethylpyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid?

The InChIKey is NWOFQHSTYOXFGD-QKIGKEJNSA-N. The full InChI is InChI=1S/C29H40ClN5O2/c1-17-8-9-24(25(30)11-17)20(4)31-26-18(2)19(3)32-28(33-26)35-15-22(16-35)21-7-6-10-34(14-21)23-12-29(5,13-23)27(36)37/h8-9,11,20-23H,6-7,10,12-16H2,1-5H3,(H,36,37)(H,31,32,33)/t20-,21+,23?,29?/m1/s1.

What are the key properties of 3-[(3R)-3-[1-[4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]-5,6-dimethylpyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid?

3-[(3R)-3-[1-[4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]-5,6-dimethylpyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid has a molecular weight of 526.13 g/mol, XLogP of 5.63, 7 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-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]-5,6-dimethylpyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 157407028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).