2-[2-[[5-chloro-4-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylic acid

C22H27Cl2N7O2 — CID 23132466

IUPAC2-[2-[[5-chloro-4-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCCCC1CCNc1ncc(Cl)c(CCNCc2[nH]nc3ccc(Cl)cc23)n1
InChIInChI=1S/C22H27Cl2N7O2/c23-14-4-5-18-16(11-14)20(30-29-18)13-25-8-7-19-17(24)12-27-21(28-19)26-9-6-15-3-1-2-10-31(15)22(32)33/h4-5,11-12,15,25H,1-3,6-10,13H2,(H,29,30)(H,32,33)(H,26,27,28)
InChIKeyMMXVFZKFBOEQCZ-UHFFFAOYSA-N
MW492.41 g/mol
LogP4.33
Rot. Bonds9

About 2-[2-[[5-chloro-4-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylic acid

2-[2-[[5-chloro-4-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylic acid (PubChem CID 23132466) has the molecular formula C22H27Cl2N7O2 and a molecular weight of 492.41 g/mol. Its IUPAC name is 2-[2-[[5-chloro-4-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-[[5-chloro-4-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylic acid
PubChem CID23132466
Molecular FormulaC22H27Cl2N7O2
Molecular Weight492.41 g/mol
Exact Mass491.16
IUPAC Name2-[2-[[5-chloro-4-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCCCC1CCNc1ncc(Cl)c(CCNCc2[nH]nc3ccc(Cl)cc23)n1
InChIInChI=1S/C22H27Cl2N7O2/c23-14-4-5-18-16(11-14)20(30-29-18)13-25-8-7-19-17(24)12-27-21(28-19)26-9-6-15-3-1-2-10-31(15)22(32)33/h4-5,11-12,15,25H,1-3,6-10,13H2,(H,29,30)(H,32,33)(H,26,27,28)
InChIKeyMMXVFZKFBOEQCZ-UHFFFAOYSA-N
XLogP4.33
TPSA119.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.41
LogP ≤ 54.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-chloro-4-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylic acid?
The IUPAC name of 2-[2-[[5-chloro-4-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylic acid (CID 23132466) is 2-[2-[[5-chloro-4-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 2-[2-[[5-chloro-4-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 2-[2-[[5-chloro-4-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylic acid is O=C(O)N1CCCCC1CCNc1ncc(Cl)c(CCNCc2[nH]nc3ccc(Cl)cc23)n1.
What is the InChIKey of 2-[2-[[5-chloro-4-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylic acid?
The InChIKey is MMXVFZKFBOEQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Cl2N7O2/c23-14-4-5-18-16(11-14)20(30-29-18)13-25-8-7-19-17(24)12-27-21(28-19)26-9-6-15-3-1-2-10-31(15)22(32)33/h4-5,11-12,15,25H,1-3,6-10,13H2,(H,29,30)(H,32,33)(H,26,27,28).
What are the key properties of 2-[2-[[5-chloro-4-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylic acid?
2-[2-[[5-chloro-4-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylic acid has a molecular weight of 492.41 g/mol, XLogP of 4.33, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-chloro-4-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 23132466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).