4-(3-aminophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-6-amine;N-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;N-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride

C85H95ClN24O5 — CID 157181724

About 4-(3-aminophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-6-amine;N-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;N-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride

4-(3-aminophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-6-amine;N-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;N-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride (PubChem CID 157181724) has the molecular formula C85H95ClN24O5 and a molecular weight of 1568.31 g/mol. Its IUPAC name is 4-(3-aminophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-6-amine;N-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;N-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride.

Molecular Properties

• Compound Name: 4-(3-aminophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-6-amine;N-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;N-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride
• PubChem CID: 157181724
• Molecular Formula: C85H95ClN24O5
• Molecular Weight: 1568.31 g/mol
• Exact Mass: 1566.76
• IUPAC Name: 4-(3-aminophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-6-amine;N-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;N-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride
• SMILES: C=CC(=O)Cl.C=CC(=O)Nc1cccc(-c2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3[nH]ncc23)c1.C=CC(=O)Nc1cccc(-c2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3c2cnn3C2CCCCO2)c1.CN1CCN(c2ccc(Nc3nc(-c4cccc(N)c4)c4cnn(C5CCCCO5)c4n3)cc2)CC1
• InChI: InChI=1S/C30H34N8O2.C27H32N8O.C25H26N8O.C3H3ClO/c1-3-26(39)32-23-8-6-7-21(19-23)28-25-20-31-38(27-9-4-5-18-40-27)29(25)35-30(34-28)33-22-10-12-24(13-11-22)37-16-14-36(2)15-17-37;1-33-12-14-34(15-13-33)22-10-8-21(9-11-22)30-27-31-25(19-5-4-6-20(28)17-19)23-18-29-35(26(23)32-27)24-7-2-3-16-36-24;1-3-22(34)27-19-6-4-5-17(15-19)23-21-16-26-31-24(21)30-25(29-23)28-18-7-9-20(10-8-18)33-13-11-32(2)12-14-33;1-2-3(4)5/h3,6-8,10-13,19-20,27H,1,4-5,9,14-18H2,2H3,(H,32,39)(H,33,34,35);4-6,8-11,17-18,24H,2-3,7,12-16,28H2,1H3,(H,30,31,32);3-10,15-16H,1,11-14H2,2H3,(H,27,34)(H2,26,28,29,30,31);2H,1H2
• InChIKey: AOQJRGDGELAZMG-UHFFFAOYSA-N
• XLogP: 13.66
• TPSA: 316.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 26
• Rotatable Bonds: 19
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1568.31
LogP ≤ 5	13.66
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-6-amine;N-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;N-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride?

The IUPAC name of 4-(3-aminophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-6-amine;N-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;N-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride (CID 157181724) is 4-(3-aminophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-6-amine;N-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;N-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride.

What is the SMILES notation for 4-(3-aminophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-6-amine;N-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;N-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride?

The canonical SMILES for 4-(3-aminophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-6-amine;N-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;N-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride is C=CC(=O)Cl.C=CC(=O)Nc1cccc(-c2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3[nH]ncc23)c1.C=CC(=O)Nc1cccc(-c2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3c2cnn3C2CCCCO2)c1.CN1CCN(c2ccc(Nc3nc(-c4cccc(N)c4)c4cnn(C5CCCCO5)c4n3)cc2)CC1.

What is the InChIKey of 4-(3-aminophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-6-amine;N-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;N-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride?

The InChIKey is AOQJRGDGELAZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N8O2.C27H32N8O.C25H26N8O.C3H3ClO/c1-3-26(39)32-23-8-6-7-21(19-23)28-25-20-31-38(27-9-4-5-18-40-27)29(25)35-30(34-28)33-22-10-12-24(13-11-22)37-16-14-36(2)15-17-37;1-33-12-14-34(15-13-33)22-10-8-21(9-11-22)30-27-31-25(19-5-4-6-20(28)17-19)23-18-29-35(26(23)32-27)24-7-2-3-16-36-24;1-3-22(34)27-19-6-4-5-17(15-19)23-21-16-26-31-24(21)30-25(29-23)28-18-7-9-20(10-8-18)33-13-11-32(2)12-14-33;1-2-3(4)5/h3,6-8,10-13,19-20,27H,1,4-5,9,14-18H2,2H3,(H,32,39)(H,33,34,35);4-6,8-11,17-18,24H,2-3,7,12-16,28H2,1H3,(H,30,31,32);3-10,15-16H,1,11-14H2,2H3,(H,27,34)(H2,26,28,29,30,31);2H,1H2.

What are the key properties of 4-(3-aminophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-6-amine;N-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;N-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride?

4-(3-aminophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-6-amine;N-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;N-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride has a molecular weight of 1568.31 g/mol, XLogP of 13.66, 19 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-aminophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-6-amine;N-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;N-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride is sourced from PubChem (CID 157181724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).