4-[[2-[4-(2-chloropyrimidin-4-yl)piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid

C23H32ClN5O3 — CID 25210633

IUPAC4-[[2-[4-(2-chloropyrimidin-4-yl)piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid
SMILESCC(C)(C(=O)NC1C2CC3CC1CC(C(=O)O)(C3)C2)N1CCN(c2ccnc(Cl)n2)CC1
InChIInChI=1S/C23H32ClN5O3/c1-22(2,29-7-5-28(6-8-29)17-3-4-25-21(24)26-17)19(30)27-18-15-9-14-10-16(18)13-23(11-14,12-15)20(31)32/h3-4,14-16,18H,5-13H2,1-2H3,(H,27,30)(H,31,32)
InChIKeyAWKGLPFTCZDUGE-UHFFFAOYSA-N
MW461.99 g/mol
LogP2.43
Rot. Bonds5

About 4-[[2-[4-(2-chloropyrimidin-4-yl)piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid

4-[[2-[4-(2-chloropyrimidin-4-yl)piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid (PubChem CID 25210633) has the molecular formula C23H32ClN5O3 and a molecular weight of 461.99 g/mol. Its IUPAC name is 4-[[2-[4-(2-chloropyrimidin-4-yl)piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-[4-(2-chloropyrimidin-4-yl)piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid
PubChem CID25210633
Molecular FormulaC23H32ClN5O3
Molecular Weight461.99 g/mol
Exact Mass461.22
IUPAC Name4-[[2-[4-(2-chloropyrimidin-4-yl)piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid
SMILESCC(C)(C(=O)NC1C2CC3CC1CC(C(=O)O)(C3)C2)N1CCN(c2ccnc(Cl)n2)CC1
InChIInChI=1S/C23H32ClN5O3/c1-22(2,29-7-5-28(6-8-29)17-3-4-25-21(24)26-17)19(30)27-18-15-9-14-10-16(18)13-23(11-14,12-15)20(31)32/h3-4,14-16,18H,5-13H2,1-2H3,(H,27,30)(H,31,32)
InChIKeyAWKGLPFTCZDUGE-UHFFFAOYSA-N
XLogP2.43
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.99
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-(2-chloropyrimidin-4-yl)piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid?
The IUPAC name of 4-[[2-[4-(2-chloropyrimidin-4-yl)piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid (CID 25210633) is 4-[[2-[4-(2-chloropyrimidin-4-yl)piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-[4-(2-chloropyrimidin-4-yl)piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid?
The canonical SMILES for 4-[[2-[4-(2-chloropyrimidin-4-yl)piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid is CC(C)(C(=O)NC1C2CC3CC1CC(C(=O)O)(C3)C2)N1CCN(c2ccnc(Cl)n2)CC1.
What is the InChIKey of 4-[[2-[4-(2-chloropyrimidin-4-yl)piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid?
The InChIKey is AWKGLPFTCZDUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClN5O3/c1-22(2,29-7-5-28(6-8-29)17-3-4-25-21(24)26-17)19(30)27-18-15-9-14-10-16(18)13-23(11-14,12-15)20(31)32/h3-4,14-16,18H,5-13H2,1-2H3,(H,27,30)(H,31,32).
What are the key properties of 4-[[2-[4-(2-chloropyrimidin-4-yl)piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid?
4-[[2-[4-(2-chloropyrimidin-4-yl)piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid has a molecular weight of 461.99 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-(2-chloropyrimidin-4-yl)piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid is sourced from PubChem (CID 25210633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).