4-fluoro-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide

C19H23FN6OS — CID 16901110

IUPAC4-fluoro-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
SMILESCSc1nc(NCC(C)C)c2cnn(CCNC(=O)c3ccc(F)cc3)c2n1
InChIInChI=1S/C19H23FN6OS/c1-12(2)10-22-16-15-11-23-26(17(15)25-19(24-16)28-3)9-8-21-18(27)13-4-6-14(20)7-5-13/h4-7,11-12H,8-10H2,1-3H3,(H,21,27)(H,22,24,25)
InChIKeyASTNXJPYNJFGKY-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.19
Rot. Bonds8

About 4-fluoro-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide

4-fluoro-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide (PubChem CID 16901110) has the molecular formula C19H23FN6OS and a molecular weight of 402.50 g/mol. Its IUPAC name is 4-fluoro-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
PubChem CID16901110
Molecular FormulaC19H23FN6OS
Molecular Weight402.50 g/mol
Exact Mass402.16
IUPAC Name4-fluoro-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
SMILESCSc1nc(NCC(C)C)c2cnn(CCNC(=O)c3ccc(F)cc3)c2n1
InChIInChI=1S/C19H23FN6OS/c1-12(2)10-22-16-15-11-23-26(17(15)25-19(24-16)28-3)9-8-21-18(27)13-4-6-14(20)7-5-13/h4-7,11-12H,8-10H2,1-3H3,(H,21,27)(H,22,24,25)
InChIKeyASTNXJPYNJFGKY-UHFFFAOYSA-N
XLogP3.19
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?
The IUPAC name of 4-fluoro-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide (CID 16901110) is 4-fluoro-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?
The canonical SMILES for 4-fluoro-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide is CSc1nc(NCC(C)C)c2cnn(CCNC(=O)c3ccc(F)cc3)c2n1.
What is the InChIKey of 4-fluoro-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?
The InChIKey is ASTNXJPYNJFGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN6OS/c1-12(2)10-22-16-15-11-23-26(17(15)25-19(24-16)28-3)9-8-21-18(27)13-4-6-14(20)7-5-13/h4-7,11-12H,8-10H2,1-3H3,(H,21,27)(H,22,24,25).
What are the key properties of 4-fluoro-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?
4-fluoro-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide has a molecular weight of 402.50 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide is sourced from PubChem (CID 16901110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).