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

C37H43IN14O — CID 161183767

IUPACN-[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
SMILESCN1CCCC(n2nc(I)c3c(N)ncnc32)C1.Cc1cc(C)c2oc(Nc3ccc(-c4nn(C5CCCN(C)C5)c5ncnc(N)c45)cc3)nc2c1
InChIInChI=1S/C26H28N8O.C11H15IN6/c1-15-11-16(2)23-20(12-15)31-26(35-23)30-18-8-6-17(7-9-18)22-21-24(27)28-14-29-25(21)34(32-22)19-5-4-10-33(3)13-19;1-17-4-2-3-7(5-17)18-11-8(9(12)16-18)10(13)14-6-15-11/h6-9,11-12,14,19H,4-5,10,13H2,1-3H3,(H,30,31)(H2,27,28,29);6-7H,2-5H2,1H3,(H2,13,14,15)
InChIKeyUSUYQSZSUSORRS-UHFFFAOYSA-N
MW826.75 g/mol
LogP6.12
Rot. Bonds5

About 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

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 (PubChem CID 161183767) has the molecular formula C37H43IN14O and a molecular weight of 826.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID161183767
Molecular FormulaC37H43IN14O
Molecular Weight826.75 g/mol
Exact Mass826.28
IUPAC NameN-[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
SMILESCN1CCCC(n2nc(I)c3c(N)ncnc32)C1.Cc1cc(C)c2oc(Nc3ccc(-c4nn(C5CCCN(C)C5)c5ncnc(N)c45)cc3)nc2c1
InChIInChI=1S/C26H28N8O.C11H15IN6/c1-15-11-16(2)23-20(12-15)31-26(35-23)30-18-8-6-17(7-9-18)22-21-24(27)28-14-29-25(21)34(32-22)19-5-4-10-33(3)13-19;1-17-4-2-3-7(5-17)18-11-8(9(12)16-18)10(13)14-6-15-11/h6-9,11-12,14,19H,4-5,10,13H2,1-3H3,(H,30,31)(H2,27,28,29);6-7H,2-5H2,1H3,(H2,13,14,15)
InChIKeyUSUYQSZSUSORRS-UHFFFAOYSA-N
XLogP6.12
TPSA183.78 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500826.75
LogP ≤ 56.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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-[(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
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
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
3-iodo-1-[(3R)-1-methylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 118579175
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
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
3-(4-methylphenyl)-1-(1-methylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 145124778

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCCC(n2nc(I)c3c(N)ncnc32)C1.Cc1cc(C)c2oc(Nc3ccc(-c4nn(C5CCCN(C)C5)c5ncnc(N)c45)cc3)nc2c1.
What is the InChIKey of 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?
The InChIKey is USUYQSZSUSORRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8O.C11H15IN6/c1-15-11-16(2)23-20(12-15)31-26(35-23)30-18-8-6-17(7-9-18)22-21-24(27)28-14-29-25(21)34(32-22)19-5-4-10-33(3)13-19;1-17-4-2-3-7(5-17)18-11-8(9(12)16-18)10(13)14-6-15-11/h6-9,11-12,14,19H,4-5,10,13H2,1-3H3,(H,30,31)(H2,27,28,29);6-7H,2-5H2,1H3,(H2,13,14,15).
What are the key properties of 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?
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 has a molecular weight of 826.75 g/mol, XLogP of 6.12, 5 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161183767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).