N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3,5-bis(trifluoromethyl)benzamide

C26H23F6N7O — CID 118579177

IUPACN-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3,5-bis(trifluoromethyl)benzamide
SMILESNc1ncnc2c1c(-c1ccc(CNC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc1)nn2[C@@H]1CCCNC1
InChIInChI=1S/C26H23F6N7O/c27-25(28,29)17-8-16(9-18(10-17)26(30,31)32)24(40)35-11-14-3-5-15(6-4-14)21-20-22(33)36-13-37-23(20)39(38-21)19-2-1-7-34-12-19/h3-6,8-10,13,19,34H,1-2,7,11-12H2,(H,35,40)(H2,33,36,37)/t19-/m1/s1
InChIKeyNDBGSNANGMESDS-LJQANCHMSA-N
MW563.51 g/mol
LogP4.97
Rot. Bonds5

About N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3,5-bis(trifluoromethyl)benzamide

N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 118579177) has the molecular formula C26H23F6N7O and a molecular weight of 563.51 g/mol. Its IUPAC name is N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID118579177
Molecular FormulaC26H23F6N7O
Molecular Weight563.51 g/mol
Exact Mass563.19
IUPAC NameN-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3,5-bis(trifluoromethyl)benzamide
SMILESNc1ncnc2c1c(-c1ccc(CNC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc1)nn2[C@@H]1CCCNC1
InChIInChI=1S/C26H23F6N7O/c27-25(28,29)17-8-16(9-18(10-17)26(30,31)32)24(40)35-11-14-3-5-15(6-4-14)21-20-22(33)36-13-37-23(20)39(38-21)19-2-1-7-34-12-19/h3-6,8-10,13,19,34H,1-2,7,11-12H2,(H,35,40)(H2,33,36,37)/t19-/m1/s1
InChIKeyNDBGSNANGMESDS-LJQANCHMSA-N
XLogP4.97
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.51
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-4-ethoxy-3-(trifluoromethyl)benzamide
CID 118579024
N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-6-(trifluoromethyl)benzamide
CID 118579148
N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,5-difluorobenzamide
CID 118579117
N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxy-4-methylbenzamide
CID 118579328
N-[[3-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide
CID 118579141
N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-fluorobenzamide
CID 126717856
N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-chloro-5-(trifluoromethyl)benzamide
CID 118579210
N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-chloro-5-(trifluoromethyl)benzamide
CID 118579211
N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]phenyl]methyl]-3-fluoro-5-(trifluoromethyl)benzenesulfonamide
CID 118385931
3-(4-amino-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-3-yl)-N-cyclohexylbenzamide
CID 71512455
N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-4-(trifluoromethyl)benzamide
CID 71015294
tert-butyl (3R)-3-[4-amino-3-[4-[[(3,5-dimethylbenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 138503424

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3,5-bis(trifluoromethyl)benzamide (CID 118579177) is N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3,5-bis(trifluoromethyl)benzamide is Nc1ncnc2c1c(-c1ccc(CNC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc1)nn2[C@@H]1CCCNC1.
What is the InChIKey of N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is NDBGSNANGMESDS-LJQANCHMSA-N. The full InChI is InChI=1S/C26H23F6N7O/c27-25(28,29)17-8-16(9-18(10-17)26(30,31)32)24(40)35-11-14-3-5-15(6-4-14)21-20-22(33)36-13-37-23(20)39(38-21)19-2-1-7-34-12-19/h3-6,8-10,13,19,34H,1-2,7,11-12H2,(H,35,40)(H2,33,36,37)/t19-/m1/s1.
What are the key properties of N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3,5-bis(trifluoromethyl)benzamide?
N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 563.51 g/mol, XLogP of 4.97, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 118579177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).