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

C31H38N10O2 — CID 20817185

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

acetic acid;3-[4-(1H-indazol-3-ylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 20817185) has the molecular formula C31H38N10O2 and a molecular weight of 582.71 g/mol. Its IUPAC name is acetic acid;3-[4-(1H-indazol-3-ylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: acetic acid;3-[4-(1H-indazol-3-ylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 20817185
• Molecular Formula: C31H38N10O2
• Molecular Weight: 582.71 g/mol
• Exact Mass: 582.32
• IUPAC Name: acetic acid;3-[4-(1H-indazol-3-ylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: CC(=O)O.CN1CCN(C2CCC(n3nc(-c4ccc(Nc5n[nH]c6ccccc56)cc4)c4c(N)ncnc43)CC2)CC1
• InChI: InChI=1S/C29H34N10.C2H4O2/c1-37-14-16-38(17-15-37)21-10-12-22(13-11-21)39-29-25(27(30)31-18-32-29)26(36-39)19-6-8-20(9-7-19)33-28-23-4-2-3-5-24(23)34-35-28;1-2(3)4/h2-9,18,21-22H,10-17H2,1H3,(H2,30,31,32)(H2,33,34,35);1H3,(H,3,4)
• InChIKey: WAWAVGRMJFMWQM-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 154.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.71
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of acetic acid;3-[4-(1H-indazol-3-ylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 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) is acetic acid;3-[4-(1H-indazol-3-ylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for acetic acid;3-[4-(1H-indazol-3-ylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for acetic acid;3-[4-(1H-indazol-3-ylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine is CC(=O)O.CN1CCN(C2CCC(n3nc(-c4ccc(Nc5n[nH]c6ccccc56)cc4)c4c(N)ncnc43)CC2)CC1.

What is the InChIKey of acetic acid;3-[4-(1H-indazol-3-ylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is WAWAVGRMJFMWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N10.C2H4O2/c1-37-14-16-38(17-15-37)21-10-12-22(13-11-21)39-29-25(27(30)31-18-32-29)26(36-39)19-6-8-20(9-7-19)33-28-23-4-2-3-5-24(23)34-35-28;1-2(3)4/h2-9,18,21-22H,10-17H2,1H3,(H2,30,31,32)(H2,33,34,35);1H3,(H,3,4).

What are the key properties of acetic acid;3-[4-(1H-indazol-3-ylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine?

acetic acid;3-[4-(1H-indazol-3-ylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 582.71 g/mol, XLogP of 4.52, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;3-[4-(1H-indazol-3-ylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 20817185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).