N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide

C20H20F6N6O2S — CID 16901284

IUPACN-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCOCCNc1nc(SC)nc2c1cnn2CCNC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H20F6N6O2S/c1-34-6-4-27-15-14-10-29-32(16(14)31-18(30-15)35-2)5-3-28-17(33)11-7-12(19(21,22)23)9-13(8-11)20(24,25)26/h7-10H,3-6H2,1-2H3,(H,28,33)(H,27,30,31)
InChIKeyISGRBFMZWOZGGJ-UHFFFAOYSA-N
MW522.48 g/mol
LogP4.07
Rot. Bonds9

About N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide

N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 16901284) has the molecular formula C20H20F6N6O2S and a molecular weight of 522.48 g/mol. Its IUPAC name is N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID16901284
Molecular FormulaC20H20F6N6O2S
Molecular Weight522.48 g/mol
Exact Mass522.13
IUPAC NameN-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCOCCNc1nc(SC)nc2c1cnn2CCNC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H20F6N6O2S/c1-34-6-4-27-15-14-10-29-32(16(14)31-18(30-15)35-2)5-3-28-17(33)11-7-12(19(21,22)23)9-13(8-11)20(24,25)26/h7-10H,3-6H2,1-2H3,(H,28,33)(H,27,30,31)
InChIKeyISGRBFMZWOZGGJ-UHFFFAOYSA-N
XLogP4.07
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.48
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide (CID 16901284) is N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide is COCCNc1nc(SC)nc2c1cnn2CCNC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is ISGRBFMZWOZGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F6N6O2S/c1-34-6-4-27-15-14-10-29-32(16(14)31-18(30-15)35-2)5-3-28-17(33)11-7-12(19(21,22)23)9-13(8-11)20(24,25)26/h7-10H,3-6H2,1-2H3,(H,28,33)(H,27,30,31).
What are the key properties of N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide?
N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 522.48 g/mol, XLogP of 4.07, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 16901284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).