2-[4-[4-[(4-carboxypiperidin-1-yl)methyl]piperidin-1-yl]-2-methoxyanilino]-5-chloro-4-[2-[methyl(sulfinato)amino]anilino]pyrimidine

C30H37ClN7O5S- — CID 175455855

About 2-[4-[4-[(4-carboxypiperidin-1-yl)methyl]piperidin-1-yl]-2-methoxyanilino]-5-chloro-4-[2-[methyl(sulfinato)amino]anilino]pyrimidine

2-[4-[4-[(4-carboxypiperidin-1-yl)methyl]piperidin-1-yl]-2-methoxyanilino]-5-chloro-4-[2-[methyl(sulfinato)amino]anilino]pyrimidine (PubChem CID 175455855) has the molecular formula C30H37ClN7O5S- and a molecular weight of 643.19 g/mol. Its IUPAC name is 2-[4-[4-[(4-carboxypiperidin-1-yl)methyl]piperidin-1-yl]-2-methoxyanilino]-5-chloro-4-[2-[methyl(sulfinato)amino]anilino]pyrimidine.

Molecular Properties

• Compound Name: 2-[4-[4-[(4-carboxypiperidin-1-yl)methyl]piperidin-1-yl]-2-methoxyanilino]-5-chloro-4-[2-[methyl(sulfinato)amino]anilino]pyrimidine
• PubChem CID: 175455855
• Molecular Formula: C30H37ClN7O5S-
• Molecular Weight: 643.19 g/mol
• Exact Mass: 642.23
• IUPAC Name: 2-[4-[4-[(4-carboxypiperidin-1-yl)methyl]piperidin-1-yl]-2-methoxyanilino]-5-chloro-4-[2-[methyl(sulfinato)amino]anilino]pyrimidine
• SMILES: COc1cc(N2CCC(CN3CCC(C(=O)O)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2N(C)S(=O)[O-])n1
• InChI: InChI=1S/C30H38ClN7O5S/c1-36(44(41)42)26-6-4-3-5-24(26)33-28-23(31)18-32-30(35-28)34-25-8-7-22(17-27(25)43-2)38-15-9-20(10-16-38)19-37-13-11-21(12-14-37)29(39)40/h3-8,17-18,20-21H,9-16,19H2,1-2H3,(H,39,40)(H,41,42)(H2,32,33,34,35)/p-1
• InChIKey: AVJCUXVPMMPTFC-UHFFFAOYSA-M
• XLogP: 4.87
• TPSA: 146.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.19
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(4-carboxypiperidin-1-yl)methyl]piperidin-1-yl]-2-methoxyanilino]-5-chloro-4-[2-[methyl(sulfinato)amino]anilino]pyrimidine?

The IUPAC name of 2-[4-[4-[(4-carboxypiperidin-1-yl)methyl]piperidin-1-yl]-2-methoxyanilino]-5-chloro-4-[2-[methyl(sulfinato)amino]anilino]pyrimidine (CID 175455855) is 2-[4-[4-[(4-carboxypiperidin-1-yl)methyl]piperidin-1-yl]-2-methoxyanilino]-5-chloro-4-[2-[methyl(sulfinato)amino]anilino]pyrimidine.

What is the SMILES notation for 2-[4-[4-[(4-carboxypiperidin-1-yl)methyl]piperidin-1-yl]-2-methoxyanilino]-5-chloro-4-[2-[methyl(sulfinato)amino]anilino]pyrimidine?

The canonical SMILES for 2-[4-[4-[(4-carboxypiperidin-1-yl)methyl]piperidin-1-yl]-2-methoxyanilino]-5-chloro-4-[2-[methyl(sulfinato)amino]anilino]pyrimidine is COc1cc(N2CCC(CN3CCC(C(=O)O)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2N(C)S(=O)[O-])n1.

What is the InChIKey of 2-[4-[4-[(4-carboxypiperidin-1-yl)methyl]piperidin-1-yl]-2-methoxyanilino]-5-chloro-4-[2-[methyl(sulfinato)amino]anilino]pyrimidine?

The InChIKey is AVJCUXVPMMPTFC-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H38ClN7O5S/c1-36(44(41)42)26-6-4-3-5-24(26)33-28-23(31)18-32-30(35-28)34-25-8-7-22(17-27(25)43-2)38-15-9-20(10-16-38)19-37-13-11-21(12-14-37)29(39)40/h3-8,17-18,20-21H,9-16,19H2,1-2H3,(H,39,40)(H,41,42)(H2,32,33,34,35)/p-1.

What are the key properties of 2-[4-[4-[(4-carboxypiperidin-1-yl)methyl]piperidin-1-yl]-2-methoxyanilino]-5-chloro-4-[2-[methyl(sulfinato)amino]anilino]pyrimidine?

2-[4-[4-[(4-carboxypiperidin-1-yl)methyl]piperidin-1-yl]-2-methoxyanilino]-5-chloro-4-[2-[methyl(sulfinato)amino]anilino]pyrimidine has a molecular weight of 643.19 g/mol, XLogP of 4.87, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[(4-carboxypiperidin-1-yl)methyl]piperidin-1-yl]-2-methoxyanilino]-5-chloro-4-[2-[methyl(sulfinato)amino]anilino]pyrimidine is sourced from PubChem (CID 175455855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).