N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-(trifluoromethyl)benzamide

C22H25F3N6OS — CID 16905248

IUPACN-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-(trifluoromethyl)benzamide
SMILESCC(C)Sc1nc(N2CCCC2)c2cnn(CCNC(=O)c3ccccc3C(F)(F)F)c2n1
InChIInChI=1S/C22H25F3N6OS/c1-14(2)33-21-28-18(30-10-5-6-11-30)16-13-27-31(19(16)29-21)12-9-26-20(32)15-7-3-4-8-17(15)22(23,24)25/h3-4,7-8,13-14H,5-6,9-12H2,1-2H3,(H,26,32)
InChIKeyXZVZHKVNCXWIAR-UHFFFAOYSA-N
MW478.54 g/mol
LogP4.38
Rot. Bonds7

About N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-(trifluoromethyl)benzamide

N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-(trifluoromethyl)benzamide (PubChem CID 16905248) has the molecular formula C22H25F3N6OS and a molecular weight of 478.54 g/mol. Its IUPAC name is N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-(trifluoromethyl)benzamide
PubChem CID16905248
Molecular FormulaC22H25F3N6OS
Molecular Weight478.54 g/mol
Exact Mass478.18
IUPAC NameN-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-(trifluoromethyl)benzamide
SMILESCC(C)Sc1nc(N2CCCC2)c2cnn(CCNC(=O)c3ccccc3C(F)(F)F)c2n1
InChIInChI=1S/C22H25F3N6OS/c1-14(2)33-21-28-18(30-10-5-6-11-30)16-13-27-31(19(16)29-21)12-9-26-20(32)15-7-3-4-8-17(15)22(23,24)25/h3-4,7-8,13-14H,5-6,9-12H2,1-2H3,(H,26,32)
InChIKeyXZVZHKVNCXWIAR-UHFFFAOYSA-N
XLogP4.38
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.54
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethylcarbamoyl]benzoate
CID 16905173
2-ethylsulfanyl-N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16905165
N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]thiophene-2-carboxamide
CID 16905297
N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-4-(trifluoromethyl)benzamide
CID 16905106
methyl 2-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethylcarbamoyl]benzoate
CID 16905464
N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]butanamide
CID 16905176
3-methyl-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]butanamide
CID 16905180
5-chloro-2-methoxy-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16905239
2-benzylsulfanyl-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide
CID 16905276
2-phenoxy-N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide
CID 16905118
2-(4-chlorophenyl)-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide
CID 16905282
methyl 2-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethylcarbamoyl]benzoate
CID 16901795

Frequently Asked Questions

What is the IUPAC name of N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-(trifluoromethyl)benzamide (CID 16905248) is N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-(trifluoromethyl)benzamide is CC(C)Sc1nc(N2CCCC2)c2cnn(CCNC(=O)c3ccccc3C(F)(F)F)c2n1.
What is the InChIKey of N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-(trifluoromethyl)benzamide?
The InChIKey is XZVZHKVNCXWIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N6OS/c1-14(2)33-21-28-18(30-10-5-6-11-30)16-13-27-31(19(16)29-21)12-9-26-20(32)15-7-3-4-8-17(15)22(23,24)25/h3-4,7-8,13-14H,5-6,9-12H2,1-2H3,(H,26,32).
What are the key properties of N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-(trifluoromethyl)benzamide?
N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-(trifluoromethyl)benzamide has a molecular weight of 478.54 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 16905248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).