N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine

C25H26N8O — CID 22346803

IUPACN-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine
SMILESCc1cc(C)c2oc(Nc3ccc(-c4nn(C5CCNCC5)c5ncnc(N)c45)cc3)nc2c1
InChIInChI=1S/C25H26N8O/c1-14-11-15(2)22-19(12-14)31-25(34-22)30-17-5-3-16(4-6-17)21-20-23(26)28-13-29-24(20)33(32-21)18-7-9-27-10-8-18/h3-6,11-13,18,27H,7-10H2,1-2H3,(H,30,31)(H2,26,28,29)
InChIKeyHMRMGCDDIBTIFY-UHFFFAOYSA-N
MW454.54 g/mol
LogP4.50
Rot. Bonds4

About N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine

N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine (PubChem CID 22346803) has the molecular formula C25H26N8O and a molecular weight of 454.54 g/mol. Its IUPAC name is N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine
PubChem CID22346803
Molecular FormulaC25H26N8O
Molecular Weight454.54 g/mol
Exact Mass454.22
IUPAC NameN-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine
SMILESCc1cc(C)c2oc(Nc3ccc(-c4nn(C5CCNCC5)c5ncnc(N)c45)cc3)nc2c1
InChIInChI=1S/C25H26N8O/c1-14-11-15(2)22-19(12-14)31-25(34-22)30-17-5-3-16(4-6-17)21-20-23(26)28-13-29-24(20)33(32-21)18-7-9-27-10-8-18/h3-6,11-13,18,27H,7-10H2,1-2H3,(H,30,31)(H2,26,28,29)
InChIKeyHMRMGCDDIBTIFY-UHFFFAOYSA-N
XLogP4.50
TPSA119.71 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.54
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-[4-[4-amino-1-(4-methylidenecyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine
CID 58597225
4-[4-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-1-methylpiperazin-2-one
CID 11584941
2-[4-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]oxyacetic acid
CID 58597207
N-[4-[4-amino-1-(azetidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine;tert-butyl 3-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]azetidine-1-carboxylate
CID 162259748
2-[(3S)-3-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanol
CID 69203434
N-[4-[4-amino-1-(1-methylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine;3-iodo-1-(1-methylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 161183767
N-[4-[4-amino-1-[(3R)-1-(2-methylsulfanylethyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine
CID 69206532
N-[4-[4-amino-1-[1-(3-methoxypropyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine
CID 22346850
1-[4-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone;[4-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone;[4-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-[(2S)-piperidin-2-yl]methanone
CID 158266853
[4-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methyl-methylcarbamic acid
CID 68805961
N-[4-[4-amino-1-(4-aminocyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1,3-benzoxazol-2-amine
CID 20817114
N-[4-[4-amino-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine
CID 58597233

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine?
The IUPAC name of N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine (CID 22346803) is N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine is Cc1cc(C)c2oc(Nc3ccc(-c4nn(C5CCNCC5)c5ncnc(N)c45)cc3)nc2c1.
What is the InChIKey of N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine?
The InChIKey is HMRMGCDDIBTIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N8O/c1-14-11-15(2)22-19(12-14)31-25(34-22)30-17-5-3-16(4-6-17)21-20-23(26)28-13-29-24(20)33(32-21)18-7-9-27-10-8-18/h3-6,11-13,18,27H,7-10H2,1-2H3,(H,30,31)(H2,26,28,29).
What are the key properties of N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine?
N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine has a molecular weight of 454.54 g/mol, XLogP of 4.50, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine is sourced from PubChem (CID 22346803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).