N-[2-(4-chloro-3-methoxyanilino)ethyl]-2-(4-chloropyrazolo[3,4-d]pyrimidin-2-yl)acetamide

C16H16Cl2N6O2 — CID 143383838

IUPACN-[2-(4-chloro-3-methoxyanilino)ethyl]-2-(4-chloropyrazolo[3,4-d]pyrimidin-2-yl)acetamide
SMILESCOc1cc(NCCNC(=O)Cn2cc3c(Cl)ncnc3n2)ccc1Cl
InChIInChI=1S/C16H16Cl2N6O2/c1-26-13-6-10(2-3-12(13)17)19-4-5-20-14(25)8-24-7-11-15(18)21-9-22-16(11)23-24/h2-3,6-7,9,19H,4-5,8H2,1H3,(H,20,25)
InChIKeyRNEOUMSJNNVLLS-UHFFFAOYSA-N
MW395.25 g/mol
LogP2.37
Rot. Bonds7

About N-[2-(4-chloro-3-methoxyanilino)ethyl]-2-(4-chloropyrazolo[3,4-d]pyrimidin-2-yl)acetamide

N-[2-(4-chloro-3-methoxyanilino)ethyl]-2-(4-chloropyrazolo[3,4-d]pyrimidin-2-yl)acetamide (PubChem CID 143383838) has the molecular formula C16H16Cl2N6O2 and a molecular weight of 395.25 g/mol. Its IUPAC name is N-[2-(4-chloro-3-methoxyanilino)ethyl]-2-(4-chloropyrazolo[3,4-d]pyrimidin-2-yl)acetamide.

Molecular Properties

Compound NameN-[2-(4-chloro-3-methoxyanilino)ethyl]-2-(4-chloropyrazolo[3,4-d]pyrimidin-2-yl)acetamide
PubChem CID143383838
Molecular FormulaC16H16Cl2N6O2
Molecular Weight395.25 g/mol
Exact Mass394.07
IUPAC NameN-[2-(4-chloro-3-methoxyanilino)ethyl]-2-(4-chloropyrazolo[3,4-d]pyrimidin-2-yl)acetamide
SMILESCOc1cc(NCCNC(=O)Cn2cc3c(Cl)ncnc3n2)ccc1Cl
InChIInChI=1S/C16H16Cl2N6O2/c1-26-13-6-10(2-3-12(13)17)19-4-5-20-14(25)8-24-7-11-15(18)21-9-22-16(11)23-24/h2-3,6-7,9,19H,4-5,8H2,1H3,(H,20,25)
InChIKeyRNEOUMSJNNVLLS-UHFFFAOYSA-N
XLogP2.37
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.25
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 N-[2-(4-chloro-3-methoxyanilino)ethyl]-2-(4-chloropyrazolo[3,4-d]pyrimidin-2-yl)acetamide?
The IUPAC name of N-[2-(4-chloro-3-methoxyanilino)ethyl]-2-(4-chloropyrazolo[3,4-d]pyrimidin-2-yl)acetamide (CID 143383838) is N-[2-(4-chloro-3-methoxyanilino)ethyl]-2-(4-chloropyrazolo[3,4-d]pyrimidin-2-yl)acetamide.
What is the SMILES notation for N-[2-(4-chloro-3-methoxyanilino)ethyl]-2-(4-chloropyrazolo[3,4-d]pyrimidin-2-yl)acetamide?
The canonical SMILES for N-[2-(4-chloro-3-methoxyanilino)ethyl]-2-(4-chloropyrazolo[3,4-d]pyrimidin-2-yl)acetamide is COc1cc(NCCNC(=O)Cn2cc3c(Cl)ncnc3n2)ccc1Cl.
What is the InChIKey of N-[2-(4-chloro-3-methoxyanilino)ethyl]-2-(4-chloropyrazolo[3,4-d]pyrimidin-2-yl)acetamide?
The InChIKey is RNEOUMSJNNVLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N6O2/c1-26-13-6-10(2-3-12(13)17)19-4-5-20-14(25)8-24-7-11-15(18)21-9-22-16(11)23-24/h2-3,6-7,9,19H,4-5,8H2,1H3,(H,20,25).
What are the key properties of N-[2-(4-chloro-3-methoxyanilino)ethyl]-2-(4-chloropyrazolo[3,4-d]pyrimidin-2-yl)acetamide?
N-[2-(4-chloro-3-methoxyanilino)ethyl]-2-(4-chloropyrazolo[3,4-d]pyrimidin-2-yl)acetamide has a molecular weight of 395.25 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chloro-3-methoxyanilino)ethyl]-2-(4-chloropyrazolo[3,4-d]pyrimidin-2-yl)acetamide is sourced from PubChem (CID 143383838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).