[2-[[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-[4-(2-ethoxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-2-oxoethyl] hydrogen carbonate

C32H50N8O5 — CID 58770062

About [2-[[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-[4-(2-ethoxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-2-oxoethyl] hydrogen carbonate

[2-[[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-[4-(2-ethoxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-2-oxoethyl] hydrogen carbonate (PubChem CID 58770062) has the molecular formula C32H50N8O5 and a molecular weight of 626.80 g/mol. Its IUPAC name is [2-[[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-[4-(2-ethoxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-2-oxoethyl] hydrogen carbonate.

Molecular Properties

• Compound Name: [2-[[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-[4-(2-ethoxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-2-oxoethyl] hydrogen carbonate
• PubChem CID: 58770062
• Molecular Formula: C32H50N8O5
• Molecular Weight: 626.80 g/mol
• Exact Mass: 626.39
• IUPAC Name: [2-[[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-[4-(2-ethoxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-2-oxoethyl] hydrogen carbonate
• SMILES: CCOCCN1CCN(c2cc(NC(=O)COC(=O)O)nc(NCc3ccc(CNCCCNC4CCCCC4)cc3)n2)CC1
• InChI: InChI=1S/C32H50N8O5/c1-2-44-20-19-39-15-17-40(18-16-39)29-21-28(36-30(41)24-45-32(42)43)37-31(38-29)35-23-26-11-9-25(10-12-26)22-33-13-6-14-34-27-7-4-3-5-8-27/h9-12,21,27,33-34H,2-8,13-20,22-24H2,1H3,(H,42,43)(H2,35,36,37,38,41)
• InChIKey: XMBKJNUZDPSKKC-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 153.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.80
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-[4-(2-ethoxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-2-oxoethyl] hydrogen carbonate?

The IUPAC name of [2-[[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-[4-(2-ethoxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-2-oxoethyl] hydrogen carbonate (CID 58770062) is [2-[[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-[4-(2-ethoxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-2-oxoethyl] hydrogen carbonate.

What is the SMILES notation for [2-[[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-[4-(2-ethoxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-2-oxoethyl] hydrogen carbonate?

The canonical SMILES for [2-[[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-[4-(2-ethoxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-2-oxoethyl] hydrogen carbonate is CCOCCN1CCN(c2cc(NC(=O)COC(=O)O)nc(NCc3ccc(CNCCCNC4CCCCC4)cc3)n2)CC1.

What is the InChIKey of [2-[[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-[4-(2-ethoxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-2-oxoethyl] hydrogen carbonate?

The InChIKey is XMBKJNUZDPSKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50N8O5/c1-2-44-20-19-39-15-17-40(18-16-39)29-21-28(36-30(41)24-45-32(42)43)37-31(38-29)35-23-26-11-9-25(10-12-26)22-33-13-6-14-34-27-7-4-3-5-8-27/h9-12,21,27,33-34H,2-8,13-20,22-24H2,1H3,(H,42,43)(H2,35,36,37,38,41).

What are the key properties of [2-[[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-[4-(2-ethoxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-2-oxoethyl] hydrogen carbonate?

[2-[[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-[4-(2-ethoxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-2-oxoethyl] hydrogen carbonate has a molecular weight of 626.80 g/mol, XLogP of 3.28, 18 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-[4-(2-ethoxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-2-oxoethyl] hydrogen carbonate is sourced from PubChem (CID 58770062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).