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

C41H46N12O4S — CID 178004875

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

4-[4-[(1-cyclopropylpyrazolo[3,4-d]pyrimidin-6-yl)amino]piperidin-1-yl]sulfonyl-2-[(E)-3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]-2-methylprop-1-enyl]benzonitrile (PubChem CID 178004875) has the molecular formula C41H46N12O4S and a molecular weight of 802.97 g/mol. Its IUPAC name is 4-[4-[(1-cyclopropylpyrazolo[3,4-d]pyrimidin-6-yl)amino]piperidin-1-yl]sulfonyl-2-[(E)-3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]-2-methylprop-1-enyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[(1-cyclopropylpyrazolo[3,4-d]pyrimidin-6-yl)amino]piperidin-1-yl]sulfonyl-2-[(E)-3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]-2-methylprop-1-enyl]benzonitrile
• PubChem CID: 178004875
• Molecular Formula: C41H46N12O4S
• Molecular Weight: 802.97 g/mol
• Exact Mass: 802.35
• IUPAC Name: 4-[4-[(1-cyclopropylpyrazolo[3,4-d]pyrimidin-6-yl)amino]piperidin-1-yl]sulfonyl-2-[(E)-3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]-2-methylprop-1-enyl]benzonitrile
• SMILES: C/C(=C\c1cc(S(=O)(=O)N2CCC(Nc3ncc4cnn(C5CC5)c4n3)CC2)ccc1C#N)CN1CCC(c2ccc3c(N4CCC(=O)NC4=O)nn(C)c3c2)CC1
• InChI: InChI=1S/C41H46N12O4S/c1-26(25-50-14-9-27(10-15-50)28-4-8-35-36(21-28)49(2)48-39(35)52-18-13-37(54)46-41(52)55)19-30-20-34(7-3-29(30)22-42)58(56,57)51-16-11-32(12-17-51)45-40-43-23-31-24-44-53(33-5-6-33)38(31)47-40/h3-4,7-8,19-21,23-24,27,32-33H,5-6,9-18,25H2,1-2H3,(H,43,45,47)(H,46,54,55)/b26-19+
• InChIKey: QZRSBPAXCUBEQQ-LGUFXXKBSA-N
• XLogP: 4.91
• TPSA: 187.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.97
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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-[(E)-3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]-2-methylprop-1-enyl]benzonitrile?

The IUPAC name of 4-[4-[(1-cyclopropylpyrazolo[3,4-d]pyrimidin-6-yl)amino]piperidin-1-yl]sulfonyl-2-[(E)-3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]-2-methylprop-1-enyl]benzonitrile (CID 178004875) is 4-[4-[(1-cyclopropylpyrazolo[3,4-d]pyrimidin-6-yl)amino]piperidin-1-yl]sulfonyl-2-[(E)-3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]-2-methylprop-1-enyl]benzonitrile.

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

The canonical SMILES for 4-[4-[(1-cyclopropylpyrazolo[3,4-d]pyrimidin-6-yl)amino]piperidin-1-yl]sulfonyl-2-[(E)-3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]-2-methylprop-1-enyl]benzonitrile is C/C(=C\c1cc(S(=O)(=O)N2CCC(Nc3ncc4cnn(C5CC5)c4n3)CC2)ccc1C#N)CN1CCC(c2ccc3c(N4CCC(=O)NC4=O)nn(C)c3c2)CC1.

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

The InChIKey is QZRSBPAXCUBEQQ-LGUFXXKBSA-N. The full InChI is InChI=1S/C41H46N12O4S/c1-26(25-50-14-9-27(10-15-50)28-4-8-35-36(21-28)49(2)48-39(35)52-18-13-37(54)46-41(52)55)19-30-20-34(7-3-29(30)22-42)58(56,57)51-16-11-32(12-17-51)45-40-43-23-31-24-44-53(33-5-6-33)38(31)47-40/h3-4,7-8,19-21,23-24,27,32-33H,5-6,9-18,25H2,1-2H3,(H,43,45,47)(H,46,54,55)/b26-19+.

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

4-[4-[(1-cyclopropylpyrazolo[3,4-d]pyrimidin-6-yl)amino]piperidin-1-yl]sulfonyl-2-[(E)-3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]-2-methylprop-1-enyl]benzonitrile has a molecular weight of 802.97 g/mol, XLogP of 4.91, 10 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-[(E)-3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]-2-methylprop-1-enyl]benzonitrile is sourced from PubChem (CID 178004875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).