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

C22H22F6N6OS — CID 16901578

IUPACN-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCSc1nc(N2CCCCC2)c2cnn(CCNC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2n1
InChIInChI=1S/C22H22F6N6OS/c1-36-20-31-17(33-6-3-2-4-7-33)16-12-30-34(18(16)32-20)8-5-29-19(35)13-9-14(21(23,24)25)11-15(10-13)22(26,27)28/h9-12H,2-8H2,1H3,(H,29,35)
InChIKeyXDUASBPEDMJIGI-UHFFFAOYSA-N
MW532.51 g/mol
LogP5.01
Rot. Bonds6

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

N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 16901578) has the molecular formula C22H22F6N6OS and a molecular weight of 532.51 g/mol. Its IUPAC name is N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID16901578
Molecular FormulaC22H22F6N6OS
Molecular Weight532.51 g/mol
Exact Mass532.15
IUPAC NameN-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCSc1nc(N2CCCCC2)c2cnn(CCNC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2n1
InChIInChI=1S/C22H22F6N6OS/c1-36-20-31-17(33-6-3-2-4-7-33)16-12-30-34(18(16)32-20)8-5-29-19(35)13-9-14(21(23,24)25)11-15(10-13)22(26,27)28/h9-12H,2-8H2,1H3,(H,29,35)
InChIKeyXDUASBPEDMJIGI-UHFFFAOYSA-N
XLogP5.01
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.51
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide (CID 16901578) is N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide is CSc1nc(N2CCCCC2)c2cnn(CCNC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2n1.
What is the InChIKey of N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is XDUASBPEDMJIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F6N6OS/c1-36-20-31-17(33-6-3-2-4-7-33)16-12-30-34(18(16)32-20)8-5-29-19(35)13-9-14(21(23,24)25)11-15(10-13)22(26,27)28/h9-12H,2-8H2,1H3,(H,29,35).
What are the key properties of N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide?
N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 532.51 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 16901578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).