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

C23H26F6N6OS — CID 16903500

IUPACN-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCCCSc1nc(NCC(C)C)c2cnn(CCNC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2n1
InChIInChI=1S/C23H26F6N6OS/c1-4-7-37-21-33-18(31-11-13(2)3)17-12-32-35(19(17)34-21)6-5-30-20(36)14-8-15(22(24,25)26)10-16(9-14)23(27,28)29/h8-10,12-13H,4-7,11H2,1-3H3,(H,30,36)(H,31,33,34)
InChIKeyMGCGTRBSZMBMCC-UHFFFAOYSA-N
MW548.56 g/mol
LogP5.86
Rot. Bonds10

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

N-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 16903500) has the molecular formula C23H26F6N6OS and a molecular weight of 548.56 g/mol. Its IUPAC name is N-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID16903500
Molecular FormulaC23H26F6N6OS
Molecular Weight548.56 g/mol
Exact Mass548.18
IUPAC NameN-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCCCSc1nc(NCC(C)C)c2cnn(CCNC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2n1
InChIInChI=1S/C23H26F6N6OS/c1-4-7-37-21-33-18(31-11-13(2)3)17-12-32-35(19(17)34-21)6-5-30-20(36)14-8-15(22(24,25)26)10-16(9-14)23(27,28)29/h8-10,12-13H,4-7,11H2,1-3H3,(H,30,36)(H,31,33,34)
InChIKeyMGCGTRBSZMBMCC-UHFFFAOYSA-N
XLogP5.86
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.56
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 16902165
3-chloro-N-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16903476
4-tert-butyl-N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16902268
2-fluoro-N-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16903472
N-[2-[4-(2-ethoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(trifluoromethyl)benzamide
CID 16903791
N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 16901284
2-bromo-N-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16903478
4-tert-butyl-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16901092
N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]naphthalene-2-carboxamide
CID 16809594
ethyl 4-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethylamino]-4-oxobutanoate
CID 16903568
2-chloro-N-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-nitrobenzamide
CID 16903495
3,4-difluoro-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16903183

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide (CID 16903500) is N-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide is CCCSc1nc(NCC(C)C)c2cnn(CCNC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2n1.
What is the InChIKey of N-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is MGCGTRBSZMBMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F6N6OS/c1-4-7-37-21-33-18(31-11-13(2)3)17-12-32-35(19(17)34-21)6-5-30-20(36)14-8-15(22(24,25)26)10-16(9-14)23(27,28)29/h8-10,12-13H,4-7,11H2,1-3H3,(H,30,36)(H,31,33,34).
What are the key properties of N-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide?
N-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 548.56 g/mol, XLogP of 5.86, 10 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-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 16903500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).