1-[4-[4-[[9-[6-(1-imino-3-methyliminopropan-2-yl)-3-pyridinyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone

C29H33N11O — CID 123439845

About 1-[4-[4-[[9-[6-(1-imino-3-methyliminopropan-2-yl)-3-pyridinyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone

1-[4-[4-[[9-[6-(1-imino-3-methyliminopropan-2-yl)-3-pyridinyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone (PubChem CID 123439845) has the molecular formula C29H33N11O and a molecular weight of 551.66 g/mol. Its IUPAC name is 1-[4-[4-[[9-[6-(1-imino-3-methyliminopropan-2-yl)-3-pyridinyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[[9-[6-(1-imino-3-methyliminopropan-2-yl)-3-pyridinyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone
• PubChem CID: 123439845
• Molecular Formula: C29H33N11O
• Molecular Weight: 551.66 g/mol
• Exact Mass: 551.29
• IUPAC Name: 1-[4-[4-[[9-[6-(1-imino-3-methyliminopropan-2-yl)-3-pyridinyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone
• SMILES: [H]/N=C/C(/C=N/C)c1ccc(-c2c3c(nn2C)CCc2cnc(Nc4cnn(C5CCN(C(C)=O)CC5)c4)nc2-3)cn1
• InChI: InChI=1S/C29H33N11O/c1-18(41)39-10-8-23(9-11-39)40-17-22(16-34-40)35-29-33-14-19-4-7-25-26(27(19)36-29)28(38(3)37-25)20-5-6-24(32-15-20)21(12-30)13-31-2/h5-6,12-17,21,23,30H,4,7-11H2,1-3H3,(H,33,35,36)/b30-12+,31-13+
• InChIKey: GVEYMMVFTBITRN-SLLOIGAGSA-N
• XLogP: 3.59
• TPSA: 142.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.66
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[9-[6-(1-imino-3-methyliminopropan-2-yl)-3-pyridinyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone?

The IUPAC name of 1-[4-[4-[[9-[6-(1-imino-3-methyliminopropan-2-yl)-3-pyridinyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone (CID 123439845) is 1-[4-[4-[[9-[6-(1-imino-3-methyliminopropan-2-yl)-3-pyridinyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[4-[[9-[6-(1-imino-3-methyliminopropan-2-yl)-3-pyridinyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone?

The canonical SMILES for 1-[4-[4-[[9-[6-(1-imino-3-methyliminopropan-2-yl)-3-pyridinyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone is [H]/N=C/C(/C=N/C)c1ccc(-c2c3c(nn2C)CCc2cnc(Nc4cnn(C5CCN(C(C)=O)CC5)c4)nc2-3)cn1.

What is the InChIKey of 1-[4-[4-[[9-[6-(1-imino-3-methyliminopropan-2-yl)-3-pyridinyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone?

The InChIKey is GVEYMMVFTBITRN-SLLOIGAGSA-N. The full InChI is InChI=1S/C29H33N11O/c1-18(41)39-10-8-23(9-11-39)40-17-22(16-34-40)35-29-33-14-19-4-7-25-26(27(19)36-29)28(38(3)37-25)20-5-6-24(32-15-20)21(12-30)13-31-2/h5-6,12-17,21,23,30H,4,7-11H2,1-3H3,(H,33,35,36)/b30-12+,31-13+.

What are the key properties of 1-[4-[4-[[9-[6-(1-imino-3-methyliminopropan-2-yl)-3-pyridinyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone?

1-[4-[4-[[9-[6-(1-imino-3-methyliminopropan-2-yl)-3-pyridinyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone has a molecular weight of 551.66 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[9-[6-(1-imino-3-methyliminopropan-2-yl)-3-pyridinyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 123439845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).