2,4-dichloro-N-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzamide

C19H20Cl2N6O — CID 71223427

IUPAC2,4-dichloro-N-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzamide
SMILESO=C(Nc1ncnc2c1cnn2CCN1CCCCC1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H20Cl2N6O/c20-13-4-5-14(16(21)10-13)19(28)25-17-15-11-24-27(18(15)23-12-22-17)9-8-26-6-2-1-3-7-26/h4-5,10-12H,1-3,6-9H2,(H,22,23,25,28)
InChIKeyXMSJPERDQJYCPZ-UHFFFAOYSA-N
MW419.32 g/mol
LogP3.87
Rot. Bonds5

About 2,4-dichloro-N-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzamide

2,4-dichloro-N-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzamide (PubChem CID 71223427) has the molecular formula C19H20Cl2N6O and a molecular weight of 419.32 g/mol. Its IUPAC name is 2,4-dichloro-N-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzamide
PubChem CID71223427
Molecular FormulaC19H20Cl2N6O
Molecular Weight419.32 g/mol
Exact Mass418.11
IUPAC Name2,4-dichloro-N-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzamide
SMILESO=C(Nc1ncnc2c1cnn2CCN1CCCCC1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H20Cl2N6O/c20-13-4-5-14(16(21)10-13)19(28)25-17-15-11-24-27(18(15)23-12-22-17)9-8-26-6-2-1-3-7-26/h4-5,10-12H,1-3,6-9H2,(H,22,23,25,28)
InChIKeyXMSJPERDQJYCPZ-UHFFFAOYSA-N
XLogP3.87
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.32
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzamide?
The IUPAC name of 2,4-dichloro-N-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzamide (CID 71223427) is 2,4-dichloro-N-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzamide is O=C(Nc1ncnc2c1cnn2CCN1CCCCC1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzamide?
The InChIKey is XMSJPERDQJYCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N6O/c20-13-4-5-14(16(21)10-13)19(28)25-17-15-11-24-27(18(15)23-12-22-17)9-8-26-6-2-1-3-7-26/h4-5,10-12H,1-3,6-9H2,(H,22,23,25,28).
What are the key properties of 2,4-dichloro-N-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzamide?
2,4-dichloro-N-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzamide has a molecular weight of 419.32 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 71223427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).