2-[(6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1-piperazin-1-ylethanone

C16H25N7O — CID 56918005

IUPAC2-[(6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1-piperazin-1-ylethanone
SMILESCn1ncc2c(NCC(=O)N3CCNCC3)nc(C(C)(C)C)nc21
InChIInChI=1S/C16H25N7O/c1-16(2,3)15-20-13(11-9-19-22(4)14(11)21-15)18-10-12(24)23-7-5-17-6-8-23/h9,17H,5-8,10H2,1-4H3,(H,18,20,21)
InChIKeyXAAJVYYKQZAIJS-UHFFFAOYSA-N
MW331.42 g/mol
LogP0.50
Rot. Bonds3

About 2-[(6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1-piperazin-1-ylethanone

2-[(6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1-piperazin-1-ylethanone (PubChem CID 56918005) has the molecular formula C16H25N7O and a molecular weight of 331.42 g/mol. Its IUPAC name is 2-[(6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1-piperazin-1-ylethanone.

Molecular Properties

Compound Name2-[(6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1-piperazin-1-ylethanone
PubChem CID56918005
Molecular FormulaC16H25N7O
Molecular Weight331.42 g/mol
Exact Mass331.21
IUPAC Name2-[(6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1-piperazin-1-ylethanone
SMILESCn1ncc2c(NCC(=O)N3CCNCC3)nc(C(C)(C)C)nc21
InChIInChI=1S/C16H25N7O/c1-16(2,3)15-20-13(11-9-19-22(4)14(11)21-15)18-10-12(24)23-7-5-17-6-8-23/h9,17H,5-8,10H2,1-4H3,(H,18,20,21)
InChIKeyXAAJVYYKQZAIJS-UHFFFAOYSA-N
XLogP0.50
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1-piperazin-1-ylethanone?
The IUPAC name of 2-[(6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1-piperazin-1-ylethanone (CID 56918005) is 2-[(6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1-piperazin-1-ylethanone.
What is the SMILES notation for 2-[(6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1-piperazin-1-ylethanone?
The canonical SMILES for 2-[(6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1-piperazin-1-ylethanone is Cn1ncc2c(NCC(=O)N3CCNCC3)nc(C(C)(C)C)nc21.
What is the InChIKey of 2-[(6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1-piperazin-1-ylethanone?
The InChIKey is XAAJVYYKQZAIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N7O/c1-16(2,3)15-20-13(11-9-19-22(4)14(11)21-15)18-10-12(24)23-7-5-17-6-8-23/h9,17H,5-8,10H2,1-4H3,(H,18,20,21).
What are the key properties of 2-[(6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1-piperazin-1-ylethanone?
2-[(6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1-piperazin-1-ylethanone has a molecular weight of 331.42 g/mol, XLogP of 0.50, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1-piperazin-1-ylethanone is sourced from PubChem (CID 56918005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).