N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-phenylbutanamide

C21H28N6OS — CID 16900880

IUPACN-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-phenylbutanamide
SMILESCCCNc1nc(SC)nc2c1cnn2CCNC(=O)CCCc1ccccc1
InChIInChI=1S/C21H28N6OS/c1-3-12-23-19-17-15-24-27(20(17)26-21(25-19)29-2)14-13-22-18(28)11-7-10-16-8-5-4-6-9-16/h4-6,8-9,15H,3,7,10-14H2,1-2H3,(H,22,28)(H,23,25,26)
InChIKeyZBTCCKLHWVXPQC-UHFFFAOYSA-N
MW412.56 g/mol
LogP3.51
Rot. Bonds11

About N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-phenylbutanamide

N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-phenylbutanamide (PubChem CID 16900880) has the molecular formula C21H28N6OS and a molecular weight of 412.56 g/mol. Its IUPAC name is N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-phenylbutanamide.

Molecular Properties

Compound NameN-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-phenylbutanamide
PubChem CID16900880
Molecular FormulaC21H28N6OS
Molecular Weight412.56 g/mol
Exact Mass412.20
IUPAC NameN-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-phenylbutanamide
SMILESCCCNc1nc(SC)nc2c1cnn2CCNC(=O)CCCc1ccccc1
InChIInChI=1S/C21H28N6OS/c1-3-12-23-19-17-15-24-27(20(17)26-21(25-19)29-2)14-13-22-18(28)11-7-10-16-8-5-4-6-9-16/h4-6,8-9,15H,3,7,10-14H2,1-2H3,(H,22,28)(H,23,25,26)
InChIKeyZBTCCKLHWVXPQC-UHFFFAOYSA-N
XLogP3.51
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-benzylsulfanyl-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16900867
2-methoxy-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16900786
N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-phenylacetamide
CID 16901014
2-chloro-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16903145
ethyl 2-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethylamino]-2-oxoacetate
CID 16900908
3-chloro-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16900819
2-ethoxy-N-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16901374
N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclopentanecarboxamide
CID 16900777
2-(4-fluorophenoxy)-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16903224
N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]adamantane-1-carboxamide
CID 16900784
N-[2-[6-ethylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-methoxyphenoxy)acetamide
CID 16902032
N-[2-[6-ethylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-methylpropanamide
CID 16901941

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-phenylbutanamide?
The IUPAC name of N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-phenylbutanamide (CID 16900880) is N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-phenylbutanamide.
What is the SMILES notation for N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-phenylbutanamide?
The canonical SMILES for N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-phenylbutanamide is CCCNc1nc(SC)nc2c1cnn2CCNC(=O)CCCc1ccccc1.
What is the InChIKey of N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-phenylbutanamide?
The InChIKey is ZBTCCKLHWVXPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6OS/c1-3-12-23-19-17-15-24-27(20(17)26-21(25-19)29-2)14-13-22-18(28)11-7-10-16-8-5-4-6-9-16/h4-6,8-9,15H,3,7,10-14H2,1-2H3,(H,22,28)(H,23,25,26).
What are the key properties of N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-phenylbutanamide?
N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-phenylbutanamide has a molecular weight of 412.56 g/mol, XLogP of 3.51, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-phenylbutanamide is sourced from PubChem (CID 16900880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).