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

C20H23F3N6OS — CID 16901134

IUPACN-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(trifluoromethyl)benzamide
SMILESCSc1nc(NCC(C)C)c2cnn(CCNC(=O)c3cccc(C(F)(F)F)c3)c2n1
InChIInChI=1S/C20H23F3N6OS/c1-12(2)10-25-16-15-11-26-29(17(15)28-19(27-16)31-3)8-7-24-18(30)13-5-4-6-14(9-13)20(21,22)23/h4-6,9,11-12H,7-8,10H2,1-3H3,(H,24,30)(H,25,27,28)
InChIKeyDCCLMVLIZYAAQV-UHFFFAOYSA-N
MW452.51 g/mol
LogP4.06
Rot. Bonds8

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

N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(trifluoromethyl)benzamide (PubChem CID 16901134) has the molecular formula C20H23F3N6OS and a molecular weight of 452.51 g/mol. Its IUPAC name is N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(trifluoromethyl)benzamide
PubChem CID16901134
Molecular FormulaC20H23F3N6OS
Molecular Weight452.51 g/mol
Exact Mass452.16
IUPAC NameN-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(trifluoromethyl)benzamide
SMILESCSc1nc(NCC(C)C)c2cnn(CCNC(=O)c3cccc(C(F)(F)F)c3)c2n1
InChIInChI=1S/C20H23F3N6OS/c1-12(2)10-25-16-15-11-26-29(17(15)28-19(27-16)31-3)8-7-24-18(30)13-5-4-6-14(9-13)20(21,22)23/h4-6,9,11-12H,7-8,10H2,1-3H3,(H,24,30)(H,25,27,28)
InChIKeyDCCLMVLIZYAAQV-UHFFFAOYSA-N
XLogP4.06
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(trifluoromethyl)benzamide (CID 16901134) is N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(trifluoromethyl)benzamide is CSc1nc(NCC(C)C)c2cnn(CCNC(=O)c3cccc(C(F)(F)F)c3)c2n1.
What is the InChIKey of N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is DCCLMVLIZYAAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N6OS/c1-12(2)10-25-16-15-11-26-29(17(15)28-19(27-16)31-3)8-7-24-18(30)13-5-4-6-14(9-13)20(21,22)23/h4-6,9,11-12H,7-8,10H2,1-3H3,(H,24,30)(H,25,27,28).
What are the key properties of N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(trifluoromethyl)benzamide?
N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 452.51 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 16901134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).