3-[3-[1-[5-chloro-4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]-6-methylpyrimidin-2-yl]piperidin-4-yl]piperidin-1-yl]propanoic acid

C27H37Cl2N5O2 — CID 170287132

IUPAC3-[3-[1-[5-chloro-4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]-6-methylpyrimidin-2-yl]piperidin-4-yl]piperidin-1-yl]propanoic acid
SMILESCc1ccc([C@@H](C)Nc2nc(N3CCC(C4CCCN(CCC(=O)O)C4)CC3)nc(C)c2Cl)c(Cl)c1
InChIInChI=1S/C27H37Cl2N5O2/c1-17-6-7-22(23(28)15-17)18(2)30-26-25(29)19(3)31-27(32-26)34-13-8-20(9-14-34)21-5-4-11-33(16-21)12-10-24(35)36/h6-7,15,18,20-21H,4-5,8-14,16H2,1-3H3,(H,35,36)(H,30,31,32)/t18-,21?/m1/s1
InChIKeyRGTOHCFPULHPBK-ITUIMRKVSA-N
MW534.53 g/mol
LogP5.98
Rot. Bonds8

About 3-[3-[1-[5-chloro-4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]-6-methylpyrimidin-2-yl]piperidin-4-yl]piperidin-1-yl]propanoic acid

3-[3-[1-[5-chloro-4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]-6-methylpyrimidin-2-yl]piperidin-4-yl]piperidin-1-yl]propanoic acid (PubChem CID 170287132) has the molecular formula C27H37Cl2N5O2 and a molecular weight of 534.53 g/mol. Its IUPAC name is 3-[3-[1-[5-chloro-4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]-6-methylpyrimidin-2-yl]piperidin-4-yl]piperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[1-[5-chloro-4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]-6-methylpyrimidin-2-yl]piperidin-4-yl]piperidin-1-yl]propanoic acid
PubChem CID170287132
Molecular FormulaC27H37Cl2N5O2
Molecular Weight534.53 g/mol
Exact Mass533.23
IUPAC Name3-[3-[1-[5-chloro-4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]-6-methylpyrimidin-2-yl]piperidin-4-yl]piperidin-1-yl]propanoic acid
SMILESCc1ccc([C@@H](C)Nc2nc(N3CCC(C4CCCN(CCC(=O)O)C4)CC3)nc(C)c2Cl)c(Cl)c1
InChIInChI=1S/C27H37Cl2N5O2/c1-17-6-7-22(23(28)15-17)18(2)30-26-25(29)19(3)31-27(32-26)34-13-8-20(9-14-34)21-5-4-11-33(16-21)12-10-24(35)36/h6-7,15,18,20-21H,4-5,8-14,16H2,1-3H3,(H,35,36)(H,30,31,32)/t18-,21?/m1/s1
InChIKeyRGTOHCFPULHPBK-ITUIMRKVSA-N
XLogP5.98
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.53
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[3-[1-[5-chloro-4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]-6-methylpyrimidin-2-yl]piperidin-4-yl]piperidin-1-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-[5-chloro-4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]-6-methylpyrimidin-2-yl]piperidin-4-yl]piperidin-1-yl]propanoic acid?
The IUPAC name of 3-[3-[1-[5-chloro-4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]-6-methylpyrimidin-2-yl]piperidin-4-yl]piperidin-1-yl]propanoic acid (CID 170287132) is 3-[3-[1-[5-chloro-4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]-6-methylpyrimidin-2-yl]piperidin-4-yl]piperidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-[1-[5-chloro-4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]-6-methylpyrimidin-2-yl]piperidin-4-yl]piperidin-1-yl]propanoic acid?
The canonical SMILES for 3-[3-[1-[5-chloro-4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]-6-methylpyrimidin-2-yl]piperidin-4-yl]piperidin-1-yl]propanoic acid is Cc1ccc([C@@H](C)Nc2nc(N3CCC(C4CCCN(CCC(=O)O)C4)CC3)nc(C)c2Cl)c(Cl)c1.
What is the InChIKey of 3-[3-[1-[5-chloro-4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]-6-methylpyrimidin-2-yl]piperidin-4-yl]piperidin-1-yl]propanoic acid?
The InChIKey is RGTOHCFPULHPBK-ITUIMRKVSA-N. The full InChI is InChI=1S/C27H37Cl2N5O2/c1-17-6-7-22(23(28)15-17)18(2)30-26-25(29)19(3)31-27(32-26)34-13-8-20(9-14-34)21-5-4-11-33(16-21)12-10-24(35)36/h6-7,15,18,20-21H,4-5,8-14,16H2,1-3H3,(H,35,36)(H,30,31,32)/t18-,21?/m1/s1.
What are the key properties of 3-[3-[1-[5-chloro-4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]-6-methylpyrimidin-2-yl]piperidin-4-yl]piperidin-1-yl]propanoic acid?
3-[3-[1-[5-chloro-4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]-6-methylpyrimidin-2-yl]piperidin-4-yl]piperidin-1-yl]propanoic acid has a molecular weight of 534.53 g/mol, XLogP of 5.98, 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-chloro-4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]-6-methylpyrimidin-2-yl]piperidin-4-yl]piperidin-1-yl]propanoic acid is sourced from PubChem (CID 170287132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).