4-amino-N-(5-fluoro-1,3-benzoxazol-2-yl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide

C18H17FN8O2 — CID 118519694

IUPAC4-amino-N-(5-fluoro-1,3-benzoxazol-2-yl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
SMILESNc1ncnc2c1c(C(=O)Nc1nc3cc(F)ccc3o1)nn2[C@@H]1CCCNC1
InChIInChI=1S/C18H17FN8O2/c19-9-3-4-12-11(6-9)24-18(29-12)25-17(28)14-13-15(20)22-8-23-16(13)27(26-14)10-2-1-5-21-7-10/h3-4,6,8,10,21H,1-2,5,7H2,(H2,20,22,23)(H,24,25,28)/t10-/m1/s1
InChIKeyQSEXTKGMQHFEQB-SNVBAGLBSA-N
MW396.39 g/mol
LogP1.87
Rot. Bonds3

About 4-amino-N-(5-fluoro-1,3-benzoxazol-2-yl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide

4-amino-N-(5-fluoro-1,3-benzoxazol-2-yl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide (PubChem CID 118519694) has the molecular formula C18H17FN8O2 and a molecular weight of 396.39 g/mol. Its IUPAC name is 4-amino-N-(5-fluoro-1,3-benzoxazol-2-yl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name4-amino-N-(5-fluoro-1,3-benzoxazol-2-yl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
PubChem CID118519694
Molecular FormulaC18H17FN8O2
Molecular Weight396.39 g/mol
Exact Mass396.15
IUPAC Name4-amino-N-(5-fluoro-1,3-benzoxazol-2-yl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
SMILESNc1ncnc2c1c(C(=O)Nc1nc3cc(F)ccc3o1)nn2[C@@H]1CCCNC1
InChIInChI=1S/C18H17FN8O2/c19-9-3-4-12-11(6-9)24-18(29-12)25-17(28)14-13-15(20)22-8-23-16(13)27(26-14)10-2-1-5-21-7-10/h3-4,6,8,10,21H,1-2,5,7H2,(H2,20,22,23)(H,24,25,28)/t10-/m1/s1
InChIKeyQSEXTKGMQHFEQB-SNVBAGLBSA-N
XLogP1.87
TPSA136.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

4-amino-N-(5-fluoro-1,3-benzoxazol-2-yl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 118519833
4-amino-N-(6-bromo-1,3-benzoxazol-2-yl)-1-piperidin-3-ylpyrazolo[4,3-c]pyridine-3-carboxamide
CID 146524044
4-amino-N-(5-hydroxy-1,3-benzoxazol-2-yl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 163726359
4-amino-N-(1,3-benzoxazol-2-yl)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 118519784
3-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(2,4-difluorophenyl)benzamide
CID 71512926
4-amino-1-[(3R)-1-but-2-enoylpyrrolidin-3-yl]-N-(5-chloro-1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 154358263
bis(4-amino-N-(1,3-benzoxazol-2-yl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide);(E)-but-2-enedioic acid
CID 126569708
tert-butyl (3R)-3-[4-amino-3-[(5-fluoro-1,3-benzoxazol-2-yl)carbamoyl]-7-methylpyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate
CID 146608325
4-amino-1-[(3R)-1-[4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-N-(5-thiophen-2-yl-1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 154300800
4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-N-(5-thiophen-2-yl-1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 118519838
N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,5-difluorobenzamide
CID 118579117
tert-butyl (3S)-3-[4-amino-3-(1,3-benzoxazol-2-ylcarbamoyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
CID 118519799

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(5-fluoro-1,3-benzoxazol-2-yl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The IUPAC name of 4-amino-N-(5-fluoro-1,3-benzoxazol-2-yl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide (CID 118519694) is 4-amino-N-(5-fluoro-1,3-benzoxazol-2-yl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide.
What is the SMILES notation for 4-amino-N-(5-fluoro-1,3-benzoxazol-2-yl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The canonical SMILES for 4-amino-N-(5-fluoro-1,3-benzoxazol-2-yl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide is Nc1ncnc2c1c(C(=O)Nc1nc3cc(F)ccc3o1)nn2[C@@H]1CCCNC1.
What is the InChIKey of 4-amino-N-(5-fluoro-1,3-benzoxazol-2-yl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The InChIKey is QSEXTKGMQHFEQB-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H17FN8O2/c19-9-3-4-12-11(6-9)24-18(29-12)25-17(28)14-13-15(20)22-8-23-16(13)27(26-14)10-2-1-5-21-7-10/h3-4,6,8,10,21H,1-2,5,7H2,(H2,20,22,23)(H,24,25,28)/t10-/m1/s1.
What are the key properties of 4-amino-N-(5-fluoro-1,3-benzoxazol-2-yl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide?
4-amino-N-(5-fluoro-1,3-benzoxazol-2-yl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide has a molecular weight of 396.39 g/mol, XLogP of 1.87, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(5-fluoro-1,3-benzoxazol-2-yl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide is sourced from PubChem (CID 118519694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).