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

C24H34N6OS — CID 16902268

IUPAC4-tert-butyl-N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
SMILESCCSc1nc(NCC(C)C)c2cnn(CCNC(=O)c3ccc(C(C)(C)C)cc3)c2n1
InChIInChI=1S/C24H34N6OS/c1-7-32-23-28-20(26-14-16(2)3)19-15-27-30(21(19)29-23)13-12-25-22(31)17-8-10-18(11-9-17)24(4,5)6/h8-11,15-16H,7,12-14H2,1-6H3,(H,25,31)(H,26,28,29)
InChIKeyJKVWQRJNFNGTNM-UHFFFAOYSA-N
MW454.64 g/mol
LogP4.73
Rot. Bonds9

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

4-tert-butyl-N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide (PubChem CID 16902268) has the molecular formula C24H34N6OS and a molecular weight of 454.64 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
PubChem CID16902268
Molecular FormulaC24H34N6OS
Molecular Weight454.64 g/mol
Exact Mass454.25
IUPAC Name4-tert-butyl-N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
SMILESCCSc1nc(NCC(C)C)c2cnn(CCNC(=O)c3ccc(C(C)(C)C)cc3)c2n1
InChIInChI=1S/C24H34N6OS/c1-7-32-23-28-20(26-14-16(2)3)19-15-27-30(21(19)29-23)13-12-25-22(31)17-8-10-18(11-9-17)24(4,5)6/h8-11,15-16H,7,12-14H2,1-6H3,(H,25,31)(H,26,28,29)
InChIKeyJKVWQRJNFNGTNM-UHFFFAOYSA-N
XLogP4.73
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.64
LogP ≤ 54.73
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-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide (CID 16902268) is 4-tert-butyl-N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide is CCSc1nc(NCC(C)C)c2cnn(CCNC(=O)c3ccc(C(C)(C)C)cc3)c2n1.
What is the InChIKey of 4-tert-butyl-N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?
The InChIKey is JKVWQRJNFNGTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6OS/c1-7-32-23-28-20(26-14-16(2)3)19-15-27-30(21(19)29-23)13-12-25-22(31)17-8-10-18(11-9-17)24(4,5)6/h8-11,15-16H,7,12-14H2,1-6H3,(H,25,31)(H,26,28,29).
What are the key properties of 4-tert-butyl-N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?
4-tert-butyl-N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide has a molecular weight of 454.64 g/mol, XLogP of 4.73, 9 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-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide is sourced from PubChem (CID 16902268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).