4-[4-[(1-cyclopropylpyrazolo[3,4-d]pyrimidin-6-yl)amino]piperidin-1-yl]sulfonyl-2-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]prop-1-ynyl]benzonitrile

C40H42N12O4S — CID 178004935

About 4-[4-[(1-cyclopropylpyrazolo[3,4-d]pyrimidin-6-yl)amino]piperidin-1-yl]sulfonyl-2-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]prop-1-ynyl]benzonitrile

4-[4-[(1-cyclopropylpyrazolo[3,4-d]pyrimidin-6-yl)amino]piperidin-1-yl]sulfonyl-2-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]prop-1-ynyl]benzonitrile (PubChem CID 178004935) has the molecular formula C40H42N12O4S and a molecular weight of 786.92 g/mol. Its IUPAC name is 4-[4-[(1-cyclopropylpyrazolo[3,4-d]pyrimidin-6-yl)amino]piperidin-1-yl]sulfonyl-2-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]prop-1-ynyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[(1-cyclopropylpyrazolo[3,4-d]pyrimidin-6-yl)amino]piperidin-1-yl]sulfonyl-2-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]prop-1-ynyl]benzonitrile
• PubChem CID: 178004935
• Molecular Formula: C40H42N12O4S
• Molecular Weight: 786.92 g/mol
• Exact Mass: 786.32
• IUPAC Name: 4-[4-[(1-cyclopropylpyrazolo[3,4-d]pyrimidin-6-yl)amino]piperidin-1-yl]sulfonyl-2-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]prop-1-ynyl]benzonitrile
• SMILES: Cn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(CC#Cc4cc(S(=O)(=O)N5CCC(Nc6ncc7cnn(C8CC8)c7n6)CC5)ccc4C#N)CC3)cc21
• InChI: InChI=1S/C40H42N12O4S/c1-48-35-22-28(5-9-34(35)38(47-48)51-20-14-36(53)45-40(51)54)26-10-16-49(17-11-26)15-2-3-27-21-33(8-4-29(27)23-41)57(55,56)50-18-12-31(13-19-50)44-39-42-24-30-25-43-52(32-6-7-32)37(30)46-39/h4-5,8-9,21-22,24-26,31-32H,6-7,10-20H2,1H3,(H,42,44,46)(H,45,53,54)
• InChIKey: DRBYLHJZJPJDLZ-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 187.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.92
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1-cyclopropylpyrazolo[3,4-d]pyrimidin-6-yl)amino]piperidin-1-yl]sulfonyl-2-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]prop-1-ynyl]benzonitrile?

The IUPAC name of 4-[4-[(1-cyclopropylpyrazolo[3,4-d]pyrimidin-6-yl)amino]piperidin-1-yl]sulfonyl-2-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]prop-1-ynyl]benzonitrile (CID 178004935) is 4-[4-[(1-cyclopropylpyrazolo[3,4-d]pyrimidin-6-yl)amino]piperidin-1-yl]sulfonyl-2-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]prop-1-ynyl]benzonitrile.

What is the SMILES notation for 4-[4-[(1-cyclopropylpyrazolo[3,4-d]pyrimidin-6-yl)amino]piperidin-1-yl]sulfonyl-2-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]prop-1-ynyl]benzonitrile?

The canonical SMILES for 4-[4-[(1-cyclopropylpyrazolo[3,4-d]pyrimidin-6-yl)amino]piperidin-1-yl]sulfonyl-2-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]prop-1-ynyl]benzonitrile is Cn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(CC#Cc4cc(S(=O)(=O)N5CCC(Nc6ncc7cnn(C8CC8)c7n6)CC5)ccc4C#N)CC3)cc21.

What is the InChIKey of 4-[4-[(1-cyclopropylpyrazolo[3,4-d]pyrimidin-6-yl)amino]piperidin-1-yl]sulfonyl-2-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]prop-1-ynyl]benzonitrile?

The InChIKey is DRBYLHJZJPJDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42N12O4S/c1-48-35-22-28(5-9-34(35)38(47-48)51-20-14-36(53)45-40(51)54)26-10-16-49(17-11-26)15-2-3-27-21-33(8-4-29(27)23-41)57(55,56)50-18-12-31(13-19-50)44-39-42-24-30-25-43-52(32-6-7-32)37(30)46-39/h4-5,8-9,21-22,24-26,31-32H,6-7,10-20H2,1H3,(H,42,44,46)(H,45,53,54).

What are the key properties of 4-[4-[(1-cyclopropylpyrazolo[3,4-d]pyrimidin-6-yl)amino]piperidin-1-yl]sulfonyl-2-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]prop-1-ynyl]benzonitrile?

4-[4-[(1-cyclopropylpyrazolo[3,4-d]pyrimidin-6-yl)amino]piperidin-1-yl]sulfonyl-2-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]prop-1-ynyl]benzonitrile has a molecular weight of 786.92 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(1-cyclopropylpyrazolo[3,4-d]pyrimidin-6-yl)amino]piperidin-1-yl]sulfonyl-2-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]prop-1-ynyl]benzonitrile is sourced from PubChem (CID 178004935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).