2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-4-N-(2-ethoxyethyl)-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidine-2,4-diamine

C35H59N9O2 — CID 42629937

About 2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-4-N-(2-ethoxyethyl)-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidine-2,4-diamine

2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-4-N-(2-ethoxyethyl)-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidine-2,4-diamine (PubChem CID 42629937) has the molecular formula C35H59N9O2 and a molecular weight of 637.92 g/mol. Its IUPAC name is 2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-4-N-(2-ethoxyethyl)-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-4-N-(2-ethoxyethyl)-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidine-2,4-diamine
• PubChem CID: 42629937
• Molecular Formula: C35H59N9O2
• Molecular Weight: 637.92 g/mol
• Exact Mass: 637.48
• IUPAC Name: 2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-4-N-(2-ethoxyethyl)-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidine-2,4-diamine
• SMILES: CCOCCNc1cc(N2CCN(CCN3CCOCC3)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1
• InChI: InChI=1S/C35H59N9O2/c1-2-45-24-15-38-33-27-34(44-20-18-42(19-21-44)16-17-43-22-25-46-26-23-43)41-35(40-33)39-29-31-11-9-30(10-12-31)28-36-13-6-14-37-32-7-4-3-5-8-32/h9-12,27,32,36-37H,2-8,13-26,28-29H2,1H3,(H2,38,39,40,41)
• InChIKey: GSZRKXOURDMFQP-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 102.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.92
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	4
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-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-4-N-(2-ethoxyethyl)-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidine-2,4-diamine?

The IUPAC name of 2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-4-N-(2-ethoxyethyl)-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidine-2,4-diamine (CID 42629937) is 2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-4-N-(2-ethoxyethyl)-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-4-N-(2-ethoxyethyl)-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidine-2,4-diamine?

The canonical SMILES for 2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-4-N-(2-ethoxyethyl)-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidine-2,4-diamine is CCOCCNc1cc(N2CCN(CCN3CCOCC3)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1.

What is the InChIKey of 2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-4-N-(2-ethoxyethyl)-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidine-2,4-diamine?

The InChIKey is GSZRKXOURDMFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H59N9O2/c1-2-45-24-15-38-33-27-34(44-20-18-42(19-21-44)16-17-43-22-25-46-26-23-43)41-35(40-33)39-29-31-11-9-30(10-12-31)28-36-13-6-14-37-32-7-4-3-5-8-32/h9-12,27,32,36-37H,2-8,13-26,28-29H2,1H3,(H2,38,39,40,41).

What are the key properties of 2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-4-N-(2-ethoxyethyl)-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidine-2,4-diamine?

2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-4-N-(2-ethoxyethyl)-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidine-2,4-diamine has a molecular weight of 637.92 g/mol, XLogP of 3.39, 19 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-4-N-(2-ethoxyethyl)-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 42629937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).