acetic acid;3-[4-[(5-methylfuran-2-yl)methylamino]phenyl]-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine

C30H40N8O3 — CID 22347321

IUPACacetic acid;3-[4-[(5-methylfuran-2-yl)methylamino]phenyl]-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(=O)O.Cc1ccc(CNc2ccc(-c3nn(C4CCN(C5CCN(C)CC5)CC4)c4ncnc(N)c34)cc2)o1
InChIInChI=1S/C28H36N8O.C2H4O2/c1-19-3-8-24(37-19)17-30-21-6-4-20(5-7-21)26-25-27(29)31-18-32-28(25)36(33-26)23-11-15-35(16-12-23)22-9-13-34(2)14-10-22;1-2(3)4/h3-8,18,22-23,30H,9-17H2,1-2H3,(H2,29,31,32);1H3,(H,3,4)
InChIKeyKNWHVHGPCPDMMI-UHFFFAOYSA-N
MW560.70 g/mol
LogP4.41
Rot. Bonds6

About acetic acid;3-[4-[(5-methylfuran-2-yl)methylamino]phenyl]-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine

acetic acid;3-[4-[(5-methylfuran-2-yl)methylamino]phenyl]-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 22347321) has the molecular formula C30H40N8O3 and a molecular weight of 560.70 g/mol. Its IUPAC name is acetic acid;3-[4-[(5-methylfuran-2-yl)methylamino]phenyl]-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Nameacetic acid;3-[4-[(5-methylfuran-2-yl)methylamino]phenyl]-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID22347321
Molecular FormulaC30H40N8O3
Molecular Weight560.70 g/mol
Exact Mass560.32
IUPAC Nameacetic acid;3-[4-[(5-methylfuran-2-yl)methylamino]phenyl]-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(=O)O.Cc1ccc(CNc2ccc(-c3nn(C4CCN(C5CCN(C)CC5)CC4)c4ncnc(N)c34)cc2)o1
InChIInChI=1S/C28H36N8O.C2H4O2/c1-19-3-8-24(37-19)17-30-21-6-4-20(5-7-21)26-25-27(29)31-18-32-28(25)36(33-26)23-11-15-35(16-12-23)22-9-13-34(2)14-10-22;1-2(3)4/h3-8,18,22-23,30H,9-17H2,1-2H3,(H2,29,31,32);1H3,(H,3,4)
InChIKeyKNWHVHGPCPDMMI-UHFFFAOYSA-N
XLogP4.41
TPSA138.57 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.70
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

3-[3-chloro-4-[(5-methylfuran-2-yl)methylamino]phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 22346735
acetic acid;1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-phenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 162318855
acetic acid;N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-2-phenylacetamide
CID 86586251
acetic acid;3-[3-(benzylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 20816995
[5-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluoroanilino]methyl]furan-2-yl]methanol
CID 20817263
3-[4-[(2-fluoro-4-methylphenyl)methylamino]phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 20817014
3-[4-(4-methylphenoxy)phenyl]-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 166940834
benzyl 4-[4-amino-3-[3-methoxy-4-[(5-methylfuran-2-yl)methylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 22346718
tris(2-hydroxybutanedioic acid);1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 159386568
3-(4-amino-3-methoxyphenyl)-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 22346975
[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethanone
CID 6539955
acetic acid;3-[4-(1H-indazol-3-ylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 20817185

Frequently Asked Questions

What is the IUPAC name of acetic acid;3-[4-[(5-methylfuran-2-yl)methylamino]phenyl]-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of acetic acid;3-[4-[(5-methylfuran-2-yl)methylamino]phenyl]-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 22347321) is acetic acid;3-[4-[(5-methylfuran-2-yl)methylamino]phenyl]-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for acetic acid;3-[4-[(5-methylfuran-2-yl)methylamino]phenyl]-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for acetic acid;3-[4-[(5-methylfuran-2-yl)methylamino]phenyl]-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine is CC(=O)O.Cc1ccc(CNc2ccc(-c3nn(C4CCN(C5CCN(C)CC5)CC4)c4ncnc(N)c34)cc2)o1.
What is the InChIKey of acetic acid;3-[4-[(5-methylfuran-2-yl)methylamino]phenyl]-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is KNWHVHGPCPDMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N8O.C2H4O2/c1-19-3-8-24(37-19)17-30-21-6-4-20(5-7-21)26-25-27(29)31-18-32-28(25)36(33-26)23-11-15-35(16-12-23)22-9-13-34(2)14-10-22;1-2(3)4/h3-8,18,22-23,30H,9-17H2,1-2H3,(H2,29,31,32);1H3,(H,3,4).
What are the key properties of acetic acid;3-[4-[(5-methylfuran-2-yl)methylamino]phenyl]-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
acetic acid;3-[4-[(5-methylfuran-2-yl)methylamino]phenyl]-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 560.70 g/mol, XLogP of 4.41, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3-[4-[(5-methylfuran-2-yl)methylamino]phenyl]-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 22347321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).