2-methanimidoyl-4-methyl-3-[[2-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-piperazin-1-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl]oxy]aniline

C26H37N7O — CID 155347939

About 2-methanimidoyl-4-methyl-3-[[2-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-piperazin-1-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl]oxy]aniline

2-methanimidoyl-4-methyl-3-[[2-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-piperazin-1-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl]oxy]aniline (PubChem CID 155347939) has the molecular formula C26H37N7O and a molecular weight of 463.63 g/mol. Its IUPAC name is 2-methanimidoyl-4-methyl-3-[[2-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-piperazin-1-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl]oxy]aniline.

Molecular Properties

• Compound Name: 2-methanimidoyl-4-methyl-3-[[2-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-piperazin-1-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl]oxy]aniline
• PubChem CID: 155347939
• Molecular Formula: C26H37N7O
• Molecular Weight: 463.63 g/mol
• Exact Mass: 463.31
• IUPAC Name: 2-methanimidoyl-4-methyl-3-[[2-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-piperazin-1-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl]oxy]aniline
• SMILES: [H]/N=C/c1c(N)ccc(C)c1OC1CCc2c1nc(CC[C@@H]1CCCN1C)nc2N1CCNCC1
• InChI: InChI=1S/C26H37N7O/c1-17-5-8-21(28)20(16-27)25(17)34-22-9-7-19-24(22)30-23(10-6-18-4-3-13-32(18)2)31-26(19)33-14-11-29-12-15-33/h5,8,16,18,22,27,29H,3-4,6-7,9-15,28H2,1-2H3/b27-16+/t18-,22?/m0/s1
• InChIKey: CELUNXJBABMQBC-UYISUPDUSA-N
• XLogP: 2.87
• TPSA: 103.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.63
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methanimidoyl-4-methyl-3-[[2-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-piperazin-1-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl]oxy]aniline?

The IUPAC name of 2-methanimidoyl-4-methyl-3-[[2-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-piperazin-1-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl]oxy]aniline (CID 155347939) is 2-methanimidoyl-4-methyl-3-[[2-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-piperazin-1-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl]oxy]aniline.

What is the SMILES notation for 2-methanimidoyl-4-methyl-3-[[2-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-piperazin-1-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl]oxy]aniline?

The canonical SMILES for 2-methanimidoyl-4-methyl-3-[[2-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-piperazin-1-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl]oxy]aniline is [H]/N=C/c1c(N)ccc(C)c1OC1CCc2c1nc(CC[C@@H]1CCCN1C)nc2N1CCNCC1.

What is the InChIKey of 2-methanimidoyl-4-methyl-3-[[2-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-piperazin-1-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl]oxy]aniline?

The InChIKey is CELUNXJBABMQBC-UYISUPDUSA-N. The full InChI is InChI=1S/C26H37N7O/c1-17-5-8-21(28)20(16-27)25(17)34-22-9-7-19-24(22)30-23(10-6-18-4-3-13-32(18)2)31-26(19)33-14-11-29-12-15-33/h5,8,16,18,22,27,29H,3-4,6-7,9-15,28H2,1-2H3/b27-16+/t18-,22?/m0/s1.

What are the key properties of 2-methanimidoyl-4-methyl-3-[[2-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-piperazin-1-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl]oxy]aniline?

2-methanimidoyl-4-methyl-3-[[2-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-piperazin-1-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl]oxy]aniline has a molecular weight of 463.63 g/mol, XLogP of 2.87, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methanimidoyl-4-methyl-3-[[2-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-piperazin-1-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl]oxy]aniline is sourced from PubChem (CID 155347939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).