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

C19H23FN6OS — CID 16901109

IUPAC3-fluoro-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
SMILESCSc1nc(NCC(C)C)c2cnn(CCNC(=O)c3cccc(F)c3)c2n1
InChIInChI=1S/C19H23FN6OS/c1-12(2)10-22-16-15-11-23-26(17(15)25-19(24-16)28-3)8-7-21-18(27)13-5-4-6-14(20)9-13/h4-6,9,11-12H,7-8,10H2,1-3H3,(H,21,27)(H,22,24,25)
InChIKeyTYEMYXADNGSSBC-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.19
Rot. Bonds8

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

3-fluoro-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide (PubChem CID 16901109) has the molecular formula C19H23FN6OS and a molecular weight of 402.50 g/mol. Its IUPAC name is 3-fluoro-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
PubChem CID16901109
Molecular FormulaC19H23FN6OS
Molecular Weight402.50 g/mol
Exact Mass402.16
IUPAC Name3-fluoro-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
SMILESCSc1nc(NCC(C)C)c2cnn(CCNC(=O)c3cccc(F)c3)c2n1
InChIInChI=1S/C19H23FN6OS/c1-12(2)10-22-16-15-11-23-26(17(15)25-19(24-16)28-3)8-7-21-18(27)13-5-4-6-14(20)9-13/h4-6,9,11-12H,7-8,10H2,1-3H3,(H,21,27)(H,22,24,25)
InChIKeyTYEMYXADNGSSBC-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 3-fluoro-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?
The IUPAC name of 3-fluoro-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide (CID 16901109) is 3-fluoro-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?
The canonical SMILES for 3-fluoro-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide is CSc1nc(NCC(C)C)c2cnn(CCNC(=O)c3cccc(F)c3)c2n1.
What is the InChIKey of 3-fluoro-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?
The InChIKey is TYEMYXADNGSSBC-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)8-7-21-18(27)13-5-4-6-14(20)9-13/h4-6,9,11-12H,7-8,10H2,1-3H3,(H,21,27)(H,22,24,25).
What are the key properties of 3-fluoro-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?
3-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 3-fluoro-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide is sourced from PubChem (CID 16901109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).