[(Z)-[(E)-3-(methylideneamino)-2-[6-[(3S)-3-methylmorpholin-4-yl]-9-(2-methylpropyl)-8-piperazin-1-ylpurin-2-yl]prop-2-enylidene]amino]methanamine

C23H36N10O — CID 143975457

About [(Z)-[(E)-3-(methylideneamino)-2-[6-[(3S)-3-methylmorpholin-4-yl]-9-(2-methylpropyl)-8-piperazin-1-ylpurin-2-yl]prop-2-enylidene]amino]methanamine

[(Z)-[(E)-3-(methylideneamino)-2-[6-[(3S)-3-methylmorpholin-4-yl]-9-(2-methylpropyl)-8-piperazin-1-ylpurin-2-yl]prop-2-enylidene]amino]methanamine (PubChem CID 143975457) has the molecular formula C23H36N10O and a molecular weight of 468.61 g/mol. Its IUPAC name is [(Z)-[(E)-3-(methylideneamino)-2-[6-[(3S)-3-methylmorpholin-4-yl]-9-(2-methylpropyl)-8-piperazin-1-ylpurin-2-yl]prop-2-enylidene]amino]methanamine.

Molecular Properties

• Compound Name: [(Z)-[(E)-3-(methylideneamino)-2-[6-[(3S)-3-methylmorpholin-4-yl]-9-(2-methylpropyl)-8-piperazin-1-ylpurin-2-yl]prop-2-enylidene]amino]methanamine
• PubChem CID: 143975457
• Molecular Formula: C23H36N10O
• Molecular Weight: 468.61 g/mol
• Exact Mass: 468.31
• IUPAC Name: [(Z)-[(E)-3-(methylideneamino)-2-[6-[(3S)-3-methylmorpholin-4-yl]-9-(2-methylpropyl)-8-piperazin-1-ylpurin-2-yl]prop-2-enylidene]amino]methanamine
• SMILES: C=N/C=C(\C=N/CN)c1nc(N2CCOC[C@@H]2C)c2nc(N3CCNCC3)n(CC(C)C)c2n1
• InChI: InChI=1S/C23H36N10O/c1-16(2)13-33-22-19(28-23(33)31-7-5-26-6-8-31)21(32-9-10-34-14-17(32)3)29-20(30-22)18(11-25-4)12-27-15-24/h11-12,16-17,26H,4-10,13-15,24H2,1-3H3/b18-11+,27-12-/t17-/m0/s1
• InChIKey: HILGLJYBDOTWPT-UXZCBNJMSA-N
• XLogP: 1.15
• TPSA: 122.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.61
LogP ≤ 5	1.15
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 [(Z)-[(E)-3-(methylideneamino)-2-[6-[(3S)-3-methylmorpholin-4-yl]-9-(2-methylpropyl)-8-piperazin-1-ylpurin-2-yl]prop-2-enylidene]amino]methanamine?

The IUPAC name of [(Z)-[(E)-3-(methylideneamino)-2-[6-[(3S)-3-methylmorpholin-4-yl]-9-(2-methylpropyl)-8-piperazin-1-ylpurin-2-yl]prop-2-enylidene]amino]methanamine (CID 143975457) is [(Z)-[(E)-3-(methylideneamino)-2-[6-[(3S)-3-methylmorpholin-4-yl]-9-(2-methylpropyl)-8-piperazin-1-ylpurin-2-yl]prop-2-enylidene]amino]methanamine.

What is the SMILES notation for [(Z)-[(E)-3-(methylideneamino)-2-[6-[(3S)-3-methylmorpholin-4-yl]-9-(2-methylpropyl)-8-piperazin-1-ylpurin-2-yl]prop-2-enylidene]amino]methanamine?

The canonical SMILES for [(Z)-[(E)-3-(methylideneamino)-2-[6-[(3S)-3-methylmorpholin-4-yl]-9-(2-methylpropyl)-8-piperazin-1-ylpurin-2-yl]prop-2-enylidene]amino]methanamine is C=N/C=C(\C=N/CN)c1nc(N2CCOC[C@@H]2C)c2nc(N3CCNCC3)n(CC(C)C)c2n1.

What is the InChIKey of [(Z)-[(E)-3-(methylideneamino)-2-[6-[(3S)-3-methylmorpholin-4-yl]-9-(2-methylpropyl)-8-piperazin-1-ylpurin-2-yl]prop-2-enylidene]amino]methanamine?

The InChIKey is HILGLJYBDOTWPT-UXZCBNJMSA-N. The full InChI is InChI=1S/C23H36N10O/c1-16(2)13-33-22-19(28-23(33)31-7-5-26-6-8-31)21(32-9-10-34-14-17(32)3)29-20(30-22)18(11-25-4)12-27-15-24/h11-12,16-17,26H,4-10,13-15,24H2,1-3H3/b18-11+,27-12-/t17-/m0/s1.

What are the key properties of [(Z)-[(E)-3-(methylideneamino)-2-[6-[(3S)-3-methylmorpholin-4-yl]-9-(2-methylpropyl)-8-piperazin-1-ylpurin-2-yl]prop-2-enylidene]amino]methanamine?

[(Z)-[(E)-3-(methylideneamino)-2-[6-[(3S)-3-methylmorpholin-4-yl]-9-(2-methylpropyl)-8-piperazin-1-ylpurin-2-yl]prop-2-enylidene]amino]methanamine has a molecular weight of 468.61 g/mol, XLogP of 1.15, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-[(E)-3-(methylideneamino)-2-[6-[(3S)-3-methylmorpholin-4-yl]-9-(2-methylpropyl)-8-piperazin-1-ylpurin-2-yl]prop-2-enylidene]amino]methanamine is sourced from PubChem (CID 143975457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).