3-[[(1,4-dimethylpyrazol-3-yl)-(1-methylcyclopentyl)methyl]amino]-4-[[3-hydroxy-2-(4-methylpiperazine-1-carbonyl)-4-pyridinyl]amino]cyclobut-3-ene-1,2-dione

C27H35N7O4 — CID 146444900

About 3-[[(1,4-dimethylpyrazol-3-yl)-(1-methylcyclopentyl)methyl]amino]-4-[[3-hydroxy-2-(4-methylpiperazine-1-carbonyl)-4-pyridinyl]amino]cyclobut-3-ene-1,2-dione

3-[[(1,4-dimethylpyrazol-3-yl)-(1-methylcyclopentyl)methyl]amino]-4-[[3-hydroxy-2-(4-methylpiperazine-1-carbonyl)-4-pyridinyl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 146444900) has the molecular formula C27H35N7O4 and a molecular weight of 521.62 g/mol. Its IUPAC name is 3-[[(1,4-dimethylpyrazol-3-yl)-(1-methylcyclopentyl)methyl]amino]-4-[[3-hydroxy-2-(4-methylpiperazine-1-carbonyl)-4-pyridinyl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-[[(1,4-dimethylpyrazol-3-yl)-(1-methylcyclopentyl)methyl]amino]-4-[[3-hydroxy-2-(4-methylpiperazine-1-carbonyl)-4-pyridinyl]amino]cyclobut-3-ene-1,2-dione
• PubChem CID: 146444900
• Molecular Formula: C27H35N7O4
• Molecular Weight: 521.62 g/mol
• Exact Mass: 521.28
• IUPAC Name: 3-[[(1,4-dimethylpyrazol-3-yl)-(1-methylcyclopentyl)methyl]amino]-4-[[3-hydroxy-2-(4-methylpiperazine-1-carbonyl)-4-pyridinyl]amino]cyclobut-3-ene-1,2-dione
• SMILES: Cc1cn(C)nc1C(Nc1c(Nc2ccnc(C(=O)N3CCN(C)CC3)c2O)c(=O)c1=O)C1(C)CCCC1
• InChI: InChI=1S/C27H35N7O4/c1-16-15-33(4)31-18(16)25(27(2)8-5-6-9-27)30-20-19(23(36)24(20)37)29-17-7-10-28-21(22(17)35)26(38)34-13-11-32(3)12-14-34/h7,10,15,25,30,35H,5-6,8-9,11-14H2,1-4H3,(H,28,29)
• InChIKey: XCDBZENDYNXQQO-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 132.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.62
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(1,4-dimethylpyrazol-3-yl)-(1-methylcyclopentyl)methyl]amino]-4-[[3-hydroxy-2-(4-methylpiperazine-1-carbonyl)-4-pyridinyl]amino]cyclobut-3-ene-1,2-dione?

The IUPAC name of 3-[[(1,4-dimethylpyrazol-3-yl)-(1-methylcyclopentyl)methyl]amino]-4-[[3-hydroxy-2-(4-methylpiperazine-1-carbonyl)-4-pyridinyl]amino]cyclobut-3-ene-1,2-dione (CID 146444900) is 3-[[(1,4-dimethylpyrazol-3-yl)-(1-methylcyclopentyl)methyl]amino]-4-[[3-hydroxy-2-(4-methylpiperazine-1-carbonyl)-4-pyridinyl]amino]cyclobut-3-ene-1,2-dione.

What is the SMILES notation for 3-[[(1,4-dimethylpyrazol-3-yl)-(1-methylcyclopentyl)methyl]amino]-4-[[3-hydroxy-2-(4-methylpiperazine-1-carbonyl)-4-pyridinyl]amino]cyclobut-3-ene-1,2-dione?

The canonical SMILES for 3-[[(1,4-dimethylpyrazol-3-yl)-(1-methylcyclopentyl)methyl]amino]-4-[[3-hydroxy-2-(4-methylpiperazine-1-carbonyl)-4-pyridinyl]amino]cyclobut-3-ene-1,2-dione is Cc1cn(C)nc1C(Nc1c(Nc2ccnc(C(=O)N3CCN(C)CC3)c2O)c(=O)c1=O)C1(C)CCCC1.

What is the InChIKey of 3-[[(1,4-dimethylpyrazol-3-yl)-(1-methylcyclopentyl)methyl]amino]-4-[[3-hydroxy-2-(4-methylpiperazine-1-carbonyl)-4-pyridinyl]amino]cyclobut-3-ene-1,2-dione?

The InChIKey is XCDBZENDYNXQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O4/c1-16-15-33(4)31-18(16)25(27(2)8-5-6-9-27)30-20-19(23(36)24(20)37)29-17-7-10-28-21(22(17)35)26(38)34-13-11-32(3)12-14-34/h7,10,15,25,30,35H,5-6,8-9,11-14H2,1-4H3,(H,28,29).

What are the key properties of 3-[[(1,4-dimethylpyrazol-3-yl)-(1-methylcyclopentyl)methyl]amino]-4-[[3-hydroxy-2-(4-methylpiperazine-1-carbonyl)-4-pyridinyl]amino]cyclobut-3-ene-1,2-dione?

3-[[(1,4-dimethylpyrazol-3-yl)-(1-methylcyclopentyl)methyl]amino]-4-[[3-hydroxy-2-(4-methylpiperazine-1-carbonyl)-4-pyridinyl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 521.62 g/mol, XLogP of 2.29, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1,4-dimethylpyrazol-3-yl)-(1-methylcyclopentyl)methyl]amino]-4-[[3-hydroxy-2-(4-methylpiperazine-1-carbonyl)-4-pyridinyl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 146444900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).