N-[2-[(6-butan-2-yl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-chlorobenzamide

C24H25ClN6O — CID 42673958

IUPACN-[2-[(6-butan-2-yl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-chlorobenzamide
SMILESCCC(C)c1nc(NCCNC(=O)c2ccccc2Cl)c2cnn(-c3ccccc3)c2n1
InChIInChI=1S/C24H25ClN6O/c1-3-16(2)21-29-22(26-13-14-27-24(32)18-11-7-8-12-20(18)25)19-15-28-31(23(19)30-21)17-9-5-4-6-10-17/h4-12,15-16H,3,13-14H2,1-2H3,(H,27,32)(H,26,29,30)
InChIKeyXCOUSNYSMHTTTP-UHFFFAOYSA-N
MW448.96 g/mol
LogP4.82
Rot. Bonds8

About N-[2-[(6-butan-2-yl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-chlorobenzamide

N-[2-[(6-butan-2-yl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-chlorobenzamide (PubChem CID 42673958) has the molecular formula C24H25ClN6O and a molecular weight of 448.96 g/mol. Its IUPAC name is N-[2-[(6-butan-2-yl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[2-[(6-butan-2-yl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-chlorobenzamide
PubChem CID42673958
Molecular FormulaC24H25ClN6O
Molecular Weight448.96 g/mol
Exact Mass448.18
IUPAC NameN-[2-[(6-butan-2-yl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-chlorobenzamide
SMILESCCC(C)c1nc(NCCNC(=O)c2ccccc2Cl)c2cnn(-c3ccccc3)c2n1
InChIInChI=1S/C24H25ClN6O/c1-3-16(2)21-29-22(26-13-14-27-24(32)18-11-7-8-12-20(18)25)19-15-28-31(23(19)30-21)17-9-5-4-6-10-17/h4-12,15-16H,3,13-14H2,1-2H3,(H,27,32)(H,26,29,30)
InChIKeyXCOUSNYSMHTTTP-UHFFFAOYSA-N
XLogP4.82
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.96
LogP ≤ 54.82
H-Bond Donors ≤ 52
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 N-[2-[(6-butan-2-yl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-chlorobenzamide?
The IUPAC name of N-[2-[(6-butan-2-yl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-chlorobenzamide (CID 42673958) is N-[2-[(6-butan-2-yl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-chlorobenzamide.
What is the SMILES notation for N-[2-[(6-butan-2-yl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-chlorobenzamide?
The canonical SMILES for N-[2-[(6-butan-2-yl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-chlorobenzamide is CCC(C)c1nc(NCCNC(=O)c2ccccc2Cl)c2cnn(-c3ccccc3)c2n1.
What is the InChIKey of N-[2-[(6-butan-2-yl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-chlorobenzamide?
The InChIKey is XCOUSNYSMHTTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN6O/c1-3-16(2)21-29-22(26-13-14-27-24(32)18-11-7-8-12-20(18)25)19-15-28-31(23(19)30-21)17-9-5-4-6-10-17/h4-12,15-16H,3,13-14H2,1-2H3,(H,27,32)(H,26,29,30).
What are the key properties of N-[2-[(6-butan-2-yl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-chlorobenzamide?
N-[2-[(6-butan-2-yl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-chlorobenzamide has a molecular weight of 448.96 g/mol, XLogP of 4.82, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(6-butan-2-yl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-chlorobenzamide is sourced from PubChem (CID 42673958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).