acetic acid;2-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]anilino]-1,3-benzoxazole-5-carbonitrile

C36H44N10O7 — CID 20816981

About acetic acid;2-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]anilino]-1,3-benzoxazole-5-carbonitrile

acetic acid;2-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]anilino]-1,3-benzoxazole-5-carbonitrile (PubChem CID 20816981) has the molecular formula C36H44N10O7 and a molecular weight of 728.81 g/mol. Its IUPAC name is acetic acid;2-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]anilino]-1,3-benzoxazole-5-carbonitrile.

Molecular Properties

• Compound Name: acetic acid;2-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]anilino]-1,3-benzoxazole-5-carbonitrile
• PubChem CID: 20816981
• Molecular Formula: C36H44N10O7
• Molecular Weight: 728.81 g/mol
• Exact Mass: 728.34
• IUPAC Name: acetic acid;2-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]anilino]-1,3-benzoxazole-5-carbonitrile
• SMILES: CC(=O)O.CC(=O)O.CC(=O)O.CN1CCN(C2CCC(n3nc(-c4ccc(Nc5nc6cc(C#N)ccc6o5)cc4)c4c(N)ncnc43)CC2)CC1
• InChI: InChI=1S/C30H32N10O.3C2H4O2/c1-38-12-14-39(15-13-38)22-7-9-23(10-8-22)40-29-26(28(32)33-18-34-29)27(37-40)20-3-5-21(6-4-20)35-30-36-24-16-19(17-31)2-11-25(24)41-30;3*1-2(3)4/h2-6,11,16,18,22-23H,7-10,12-15H2,1H3,(H,35,36)(H2,32,33,34);3*1H3,(H,3,4)
• InChIKey: FPJJSCCGWSIFTK-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 249.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.81
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]anilino]-1,3-benzoxazole-5-carbonitrile?

The IUPAC name of acetic acid;2-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]anilino]-1,3-benzoxazole-5-carbonitrile (CID 20816981) is acetic acid;2-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]anilino]-1,3-benzoxazole-5-carbonitrile.

What is the SMILES notation for acetic acid;2-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]anilino]-1,3-benzoxazole-5-carbonitrile?

The canonical SMILES for acetic acid;2-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]anilino]-1,3-benzoxazole-5-carbonitrile is CC(=O)O.CC(=O)O.CC(=O)O.CN1CCN(C2CCC(n3nc(-c4ccc(Nc5nc6cc(C#N)ccc6o5)cc4)c4c(N)ncnc43)CC2)CC1.

What is the InChIKey of acetic acid;2-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]anilino]-1,3-benzoxazole-5-carbonitrile?

The InChIKey is FPJJSCCGWSIFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N10O.3C2H4O2/c1-38-12-14-39(15-13-38)22-7-9-23(10-8-22)40-29-26(28(32)33-18-34-29)27(37-40)20-3-5-21(6-4-20)35-30-36-24-16-19(17-31)2-11-25(24)41-30;3*1-2(3)4/h2-6,11,16,18,22-23H,7-10,12-15H2,1H3,(H,35,36)(H2,32,33,34);3*1H3,(H,3,4).

What are the key properties of acetic acid;2-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]anilino]-1,3-benzoxazole-5-carbonitrile?

acetic acid;2-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]anilino]-1,3-benzoxazole-5-carbonitrile has a molecular weight of 728.81 g/mol, XLogP of 4.84, 5 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;2-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]anilino]-1,3-benzoxazole-5-carbonitrile is sourced from PubChem (CID 20816981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).