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

C19H32N6OS — CID 16903280

IUPAC3,3-dimethyl-N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]butanamide
SMILESCCCSc1nc(NC(C)C)c2cnn(CCNC(=O)CC(C)(C)C)c2n1
InChIInChI=1S/C19H32N6OS/c1-7-10-27-18-23-16(22-13(2)3)14-12-21-25(17(14)24-18)9-8-20-15(26)11-19(4,5)6/h12-13H,7-11H2,1-6H3,(H,20,26)(H,22,23,24)
InChIKeyXYZMWIJQUUKKEG-UHFFFAOYSA-N
MW392.57 g/mol
LogP3.70
Rot. Bonds9

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

3,3-dimethyl-N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]butanamide (PubChem CID 16903280) has the molecular formula C19H32N6OS and a molecular weight of 392.57 g/mol. Its IUPAC name is 3,3-dimethyl-N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]butanamide.

Molecular Properties

Compound Name3,3-dimethyl-N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]butanamide
PubChem CID16903280
Molecular FormulaC19H32N6OS
Molecular Weight392.57 g/mol
Exact Mass392.24
IUPAC Name3,3-dimethyl-N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]butanamide
SMILESCCCSc1nc(NC(C)C)c2cnn(CCNC(=O)CC(C)(C)C)c2n1
InChIInChI=1S/C19H32N6OS/c1-7-10-27-18-23-16(22-13(2)3)14-12-21-25(17(14)24-18)9-8-20-15(26)11-19(4,5)6/h12-13H,7-11H2,1-6H3,(H,20,26)(H,22,23,24)
InChIKeyXYZMWIJQUUKKEG-UHFFFAOYSA-N
XLogP3.70
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.57
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-cyclopentyl-N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]propanamide
CID 16903289
2-chloro-N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16902110
N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,3-dimethylbutanamide
CID 16902243
N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclopropanecarboxamide
CID 16903283
2,2-diphenyl-N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16903385
N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-thiophen-2-ylacetamide
CID 16903387
3,4-dimethyl-N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16903305
2-chloro-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16903145
4-chloro-N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]butanamide
CID 16902112
ethyl N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]carbamate
CID 16902234
2-cyclopentyl-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16903138
2-methoxy-N-[2-[4-(2-methoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16903591

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]butanamide?
The IUPAC name of 3,3-dimethyl-N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]butanamide (CID 16903280) is 3,3-dimethyl-N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]butanamide.
What is the SMILES notation for 3,3-dimethyl-N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]butanamide?
The canonical SMILES for 3,3-dimethyl-N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]butanamide is CCCSc1nc(NC(C)C)c2cnn(CCNC(=O)CC(C)(C)C)c2n1.
What is the InChIKey of 3,3-dimethyl-N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]butanamide?
The InChIKey is XYZMWIJQUUKKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N6OS/c1-7-10-27-18-23-16(22-13(2)3)14-12-21-25(17(14)24-18)9-8-20-15(26)11-19(4,5)6/h12-13H,7-11H2,1-6H3,(H,20,26)(H,22,23,24).
What are the key properties of 3,3-dimethyl-N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]butanamide?
3,3-dimethyl-N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]butanamide has a molecular weight of 392.57 g/mol, XLogP of 3.70, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]butanamide is sourced from PubChem (CID 16903280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).