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

C19H23FN6OS — CID 16900872

IUPAC2-(4-fluorophenyl)-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
SMILESCCCNc1nc(SC)nc2c1cnn2CCNC(=O)Cc1ccc(F)cc1
InChIInChI=1S/C19H23FN6OS/c1-3-8-22-17-15-12-23-26(18(15)25-19(24-17)28-2)10-9-21-16(27)11-13-4-6-14(20)7-5-13/h4-7,12H,3,8-11H2,1-2H3,(H,21,27)(H,22,24,25)
InChIKeyVJWKDPNSIQCSRH-UHFFFAOYSA-N
MW402.50 g/mol
LogP2.87
Rot. Bonds9

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

2-(4-fluorophenyl)-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide (PubChem CID 16900872) has the molecular formula C19H23FN6OS and a molecular weight of 402.50 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
PubChem CID16900872
Molecular FormulaC19H23FN6OS
Molecular Weight402.50 g/mol
Exact Mass402.16
IUPAC Name2-(4-fluorophenyl)-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
SMILESCCCNc1nc(SC)nc2c1cnn2CCNC(=O)Cc1ccc(F)cc1
InChIInChI=1S/C19H23FN6OS/c1-3-8-22-17-15-12-23-26(18(15)25-19(24-17)28-2)10-9-21-16(27)11-13-4-6-14(20)7-5-13/h4-7,12H,3,8-11H2,1-2H3,(H,21,27)(H,22,24,25)
InChIKeyVJWKDPNSIQCSRH-UHFFFAOYSA-N
XLogP2.87
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide?
The IUPAC name of 2-(4-fluorophenyl)-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide (CID 16900872) is 2-(4-fluorophenyl)-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide is CCCNc1nc(SC)nc2c1cnn2CCNC(=O)Cc1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide?
The InChIKey is VJWKDPNSIQCSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN6OS/c1-3-8-22-17-15-12-23-26(18(15)25-19(24-17)28-2)10-9-21-16(27)11-13-4-6-14(20)7-5-13/h4-7,12H,3,8-11H2,1-2H3,(H,21,27)(H,22,24,25).
What are the key properties of 2-(4-fluorophenyl)-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide?
2-(4-fluorophenyl)-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide has a molecular weight of 402.50 g/mol, XLogP of 2.87, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide is sourced from PubChem (CID 16900872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).