acetic acid;3-[3-(benzylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine

C35H48N8O6 — CID 20816995

IUPACacetic acid;3-[3-(benzylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CN1CCN(C2CCC(n3nc(-c4cccc(NCc5ccccc5)c4)c4c(N)ncnc43)CC2)CC1
InChIInChI=1S/C29H36N8.3C2H4O2/c1-35-14-16-36(17-15-35)24-10-12-25(13-11-24)37-29-26(28(30)32-20-33-29)27(34-37)22-8-5-9-23(18-22)31-19-21-6-3-2-4-7-21;3*1-2(3)4/h2-9,18,20,24-25,31H,10-17,19H2,1H3,(H2,30,32,33);3*1H3,(H,3,4)
InChIKeyOOMWELZZYKKTJO-UHFFFAOYSA-N
MW676.82 g/mol
LogP4.69
Rot. Bonds6

About acetic acid;3-[3-(benzylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine

acetic acid;3-[3-(benzylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 20816995) has the molecular formula C35H48N8O6 and a molecular weight of 676.82 g/mol. Its IUPAC name is acetic acid;3-[3-(benzylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Nameacetic acid;3-[3-(benzylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID20816995
Molecular FormulaC35H48N8O6
Molecular Weight676.82 g/mol
Exact Mass676.37
IUPAC Nameacetic acid;3-[3-(benzylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CN1CCN(C2CCC(n3nc(-c4cccc(NCc5ccccc5)c4)c4c(N)ncnc43)CC2)CC1
InChIInChI=1S/C29H36N8.3C2H4O2/c1-35-14-16-36(17-15-35)24-10-12-25(13-11-24)37-29-26(28(30)32-20-33-29)27(34-37)22-8-5-9-23(18-22)31-19-21-6-3-2-4-7-21;3*1-2(3)4/h2-9,18,20,24-25,31H,10-17,19H2,1H3,(H2,30,32,33);3*1H3,(H,3,4)
InChIKeyOOMWELZZYKKTJO-UHFFFAOYSA-N
XLogP4.69
TPSA200.03 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.82
LogP ≤ 54.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of acetic acid;3-[3-(benzylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of acetic acid;3-[3-(benzylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 20816995) is acetic acid;3-[3-(benzylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for acetic acid;3-[3-(benzylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for acetic acid;3-[3-(benzylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine is CC(=O)O.CC(=O)O.CC(=O)O.CN1CCN(C2CCC(n3nc(-c4cccc(NCc5ccccc5)c4)c4c(N)ncnc43)CC2)CC1.
What is the InChIKey of acetic acid;3-[3-(benzylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is OOMWELZZYKKTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N8.3C2H4O2/c1-35-14-16-36(17-15-35)24-10-12-25(13-11-24)37-29-26(28(30)32-20-33-29)27(34-37)22-8-5-9-23(18-22)31-19-21-6-3-2-4-7-21;3*1-2(3)4/h2-9,18,20,24-25,31H,10-17,19H2,1H3,(H2,30,32,33);3*1H3,(H,3,4).
What are the key properties of acetic acid;3-[3-(benzylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine?
acetic acid;3-[3-(benzylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 676.82 g/mol, XLogP of 4.69, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3-[3-(benzylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 20816995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).