5-bromo-2-chloro-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide

C20H24BrClN6OS — CID 16903187

IUPAC5-bromo-2-chloro-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
SMILESCCCNc1nc(SCCC)nc2c1cnn2CCNC(=O)c1cc(Br)ccc1Cl
InChIInChI=1S/C20H24BrClN6OS/c1-3-7-23-17-15-12-25-28(18(15)27-20(26-17)30-10-4-2)9-8-24-19(29)14-11-13(21)5-6-16(14)22/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,24,29)(H,23,26,27)
InChIKeyPZVYXHUAGPEMOB-UHFFFAOYSA-N
MW511.88 g/mol
LogP5.00
Rot. Bonds10

About 5-bromo-2-chloro-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide

5-bromo-2-chloro-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide (PubChem CID 16903187) has the molecular formula C20H24BrClN6OS and a molecular weight of 511.88 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-chloro-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
PubChem CID16903187
Molecular FormulaC20H24BrClN6OS
Molecular Weight511.88 g/mol
Exact Mass510.06
IUPAC Name5-bromo-2-chloro-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
SMILESCCCNc1nc(SCCC)nc2c1cnn2CCNC(=O)c1cc(Br)ccc1Cl
InChIInChI=1S/C20H24BrClN6OS/c1-3-7-23-17-15-12-25-28(18(15)27-20(26-17)30-10-4-2)9-8-24-19(29)14-11-13(21)5-6-16(14)22/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,24,29)(H,23,26,27)
InChIKeyPZVYXHUAGPEMOB-UHFFFAOYSA-N
XLogP5.00
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.88
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-bromo-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16903179
2-chloro-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16903145
2,4-dichloro-N-[2-[4-(2-methoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16903632
5-bromo-2-chloro-N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16904509
2-chloro-N-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-nitrobenzamide
CID 16903495
3,4-difluoro-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16903183
3,4-dimethoxy-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16903165
2-bromo-N-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16903478
2-(2,4-dichlorophenoxy)-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16903211
4-chloro-N-[2-[4-(2-methoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-nitrobenzamide
CID 16903644
3-chloro-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16900819
2-(4-nitrophenyl)-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16903232

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?
The IUPAC name of 5-bromo-2-chloro-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide (CID 16903187) is 5-bromo-2-chloro-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide.
What is the SMILES notation for 5-bromo-2-chloro-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?
The canonical SMILES for 5-bromo-2-chloro-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide is CCCNc1nc(SCCC)nc2c1cnn2CCNC(=O)c1cc(Br)ccc1Cl.
What is the InChIKey of 5-bromo-2-chloro-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?
The InChIKey is PZVYXHUAGPEMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrClN6OS/c1-3-7-23-17-15-12-25-28(18(15)27-20(26-17)30-10-4-2)9-8-24-19(29)14-11-13(21)5-6-16(14)22/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,24,29)(H,23,26,27).
What are the key properties of 5-bromo-2-chloro-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?
5-bromo-2-chloro-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide has a molecular weight of 511.88 g/mol, XLogP of 5.00, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide is sourced from PubChem (CID 16903187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).