3,4-dimethyl-N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide

C22H30N6OS — CID 16903305

IUPAC3,4-dimethyl-N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
SMILESCCCSc1nc(NC(C)C)c2cnn(CCNC(=O)c3ccc(C)c(C)c3)c2n1
InChIInChI=1S/C22H30N6OS/c1-6-11-30-22-26-19(25-14(2)3)18-13-24-28(20(18)27-22)10-9-23-21(29)17-8-7-15(4)16(5)12-17/h7-8,12-14H,6,9-11H2,1-5H3,(H,23,29)(H,25,26,27)
InChIKeyIJBVHLYXHRWWOR-UHFFFAOYSA-N
MW426.59 g/mol
LogP4.20
Rot. Bonds9

About 3,4-dimethyl-N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide

3,4-dimethyl-N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide (PubChem CID 16903305) has the molecular formula C22H30N6OS and a molecular weight of 426.59 g/mol. Its IUPAC name is 3,4-dimethyl-N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name3,4-dimethyl-N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
PubChem CID16903305
Molecular FormulaC22H30N6OS
Molecular Weight426.59 g/mol
Exact Mass426.22
IUPAC Name3,4-dimethyl-N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
SMILESCCCSc1nc(NC(C)C)c2cnn(CCNC(=O)c3ccc(C)c(C)c3)c2n1
InChIInChI=1S/C22H30N6OS/c1-6-11-30-22-26-19(25-14(2)3)18-13-24-28(20(18)27-22)10-9-23-21(29)17-8-7-15(4)16(5)12-17/h7-8,12-14H,6,9-11H2,1-5H3,(H,23,29)(H,25,26,27)
InChIKeyIJBVHLYXHRWWOR-UHFFFAOYSA-N
XLogP4.20
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.59
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2,2-diphenyl-N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16903385
3,4-diethoxy-N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16902134
3,3-dimethyl-N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]butanamide
CID 16903280
N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclopropanecarboxamide
CID 16903283
N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-fluorobenzamide
CID 16902138
3,4-dimethoxy-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16903165
3,4-difluoro-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16903183
N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-thiophen-2-ylacetamide
CID 16903387
3-methyl-N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16904474
N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-nitrobenzamide
CID 16902156
4,5-dimethoxy-2-nitro-N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16903409
N-[2-[4-(2-methoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-methylbenzamide
CID 16903600

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?
The IUPAC name of 3,4-dimethyl-N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide (CID 16903305) is 3,4-dimethyl-N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide.
What is the SMILES notation for 3,4-dimethyl-N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?
The canonical SMILES for 3,4-dimethyl-N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide is CCCSc1nc(NC(C)C)c2cnn(CCNC(=O)c3ccc(C)c(C)c3)c2n1.
What is the InChIKey of 3,4-dimethyl-N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?
The InChIKey is IJBVHLYXHRWWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6OS/c1-6-11-30-22-26-19(25-14(2)3)18-13-24-28(20(18)27-22)10-9-23-21(29)17-8-7-15(4)16(5)12-17/h7-8,12-14H,6,9-11H2,1-5H3,(H,23,29)(H,25,26,27).
What are the key properties of 3,4-dimethyl-N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?
3,4-dimethyl-N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide has a molecular weight of 426.59 g/mol, XLogP of 4.20, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide is sourced from PubChem (CID 16903305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).