4-tert-butyl-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide

C23H32N6OS — CID 16901092

IUPAC4-tert-butyl-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
SMILESCSc1nc(NCC(C)C)c2cnn(CCNC(=O)c3ccc(C(C)(C)C)cc3)c2n1
InChIInChI=1S/C23H32N6OS/c1-15(2)13-25-19-18-14-26-29(20(18)28-22(27-19)31-6)12-11-24-21(30)16-7-9-17(10-8-16)23(3,4)5/h7-10,14-15H,11-13H2,1-6H3,(H,24,30)(H,25,27,28)
InChIKeyKYLHFHQGWMQGKK-UHFFFAOYSA-N
MW440.62 g/mol
LogP4.34
Rot. Bonds8

About 4-tert-butyl-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide

4-tert-butyl-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide (PubChem CID 16901092) has the molecular formula C23H32N6OS and a molecular weight of 440.62 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
PubChem CID16901092
Molecular FormulaC23H32N6OS
Molecular Weight440.62 g/mol
Exact Mass440.24
IUPAC Name4-tert-butyl-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
SMILESCSc1nc(NCC(C)C)c2cnn(CCNC(=O)c3ccc(C(C)(C)C)cc3)c2n1
InChIInChI=1S/C23H32N6OS/c1-15(2)13-25-19-18-14-26-29(20(18)28-22(27-19)31-6)12-11-24-21(30)16-7-9-17(10-8-16)23(3,4)5/h7-10,14-15H,11-13H2,1-6H3,(H,24,30)(H,25,27,28)
InChIKeyKYLHFHQGWMQGKK-UHFFFAOYSA-N
XLogP4.34
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.62
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide (CID 16901092) is 4-tert-butyl-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide is CSc1nc(NCC(C)C)c2cnn(CCNC(=O)c3ccc(C(C)(C)C)cc3)c2n1.
What is the InChIKey of 4-tert-butyl-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?
The InChIKey is KYLHFHQGWMQGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6OS/c1-15(2)13-25-19-18-14-26-29(20(18)28-22(27-19)31-6)12-11-24-21(30)16-7-9-17(10-8-16)23(3,4)5/h7-10,14-15H,11-13H2,1-6H3,(H,24,30)(H,25,27,28).
What are the key properties of 4-tert-butyl-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?
4-tert-butyl-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide has a molecular weight of 440.62 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide is sourced from PubChem (CID 16901092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).