N-(3-methyl-4-propan-2-ylphenyl)-3-[[3-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzamide

C31H35N7O2 — CID 118623496

About N-(3-methyl-4-propan-2-ylphenyl)-3-[[3-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzamide

N-(3-methyl-4-propan-2-ylphenyl)-3-[[3-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzamide (PubChem CID 118623496) has the molecular formula C31H35N7O2 and a molecular weight of 537.67 g/mol. Its IUPAC name is N-(3-methyl-4-propan-2-ylphenyl)-3-[[3-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-(3-methyl-4-propan-2-ylphenyl)-3-[[3-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzamide
• PubChem CID: 118623496
• Molecular Formula: C31H35N7O2
• Molecular Weight: 537.67 g/mol
• Exact Mass: 537.29
• IUPAC Name: N-(3-methyl-4-propan-2-ylphenyl)-3-[[3-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzamide
• SMILES: C=CC(=O)N1CCC[C@@H](Nc2n[nH]c3nccc(Nc4cccc(C(=O)Nc5ccc(C(C)C)c(C)c5)c4)c23)C1
• InChI: InChI=1S/C31H35N7O2/c1-5-27(39)38-15-7-10-24(18-38)34-30-28-26(13-14-32-29(28)36-37-30)33-22-9-6-8-21(17-22)31(40)35-23-11-12-25(19(2)3)20(4)16-23/h5-6,8-9,11-14,16-17,19,24H,1,7,10,15,18H2,2-4H3,(H,35,40)(H3,32,33,34,36,37)/t24-/m1/s1
• InChIKey: QRUQAQRZMAWRIH-XMMPIXPASA-N
• XLogP: 5.97
• TPSA: 115.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.67
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-4-propan-2-ylphenyl)-3-[[3-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzamide?

The IUPAC name of N-(3-methyl-4-propan-2-ylphenyl)-3-[[3-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzamide (CID 118623496) is N-(3-methyl-4-propan-2-ylphenyl)-3-[[3-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzamide.

What is the SMILES notation for N-(3-methyl-4-propan-2-ylphenyl)-3-[[3-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzamide?

The canonical SMILES for N-(3-methyl-4-propan-2-ylphenyl)-3-[[3-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzamide is C=CC(=O)N1CCC[C@@H](Nc2n[nH]c3nccc(Nc4cccc(C(=O)Nc5ccc(C(C)C)c(C)c5)c4)c23)C1.

What is the InChIKey of N-(3-methyl-4-propan-2-ylphenyl)-3-[[3-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzamide?

The InChIKey is QRUQAQRZMAWRIH-XMMPIXPASA-N. The full InChI is InChI=1S/C31H35N7O2/c1-5-27(39)38-15-7-10-24(18-38)34-30-28-26(13-14-32-29(28)36-37-30)33-22-9-6-8-21(17-22)31(40)35-23-11-12-25(19(2)3)20(4)16-23/h5-6,8-9,11-14,16-17,19,24H,1,7,10,15,18H2,2-4H3,(H,35,40)(H3,32,33,34,36,37)/t24-/m1/s1.

What are the key properties of N-(3-methyl-4-propan-2-ylphenyl)-3-[[3-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzamide?

N-(3-methyl-4-propan-2-ylphenyl)-3-[[3-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzamide has a molecular weight of 537.67 g/mol, XLogP of 5.97, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methyl-4-propan-2-ylphenyl)-3-[[3-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzamide is sourced from PubChem (CID 118623496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).