[2-amino-6-[4-morpholin-4-yl-6-[[(4-morpholin-4-ylcyclohex-2-en-1-yl)amino]methyl]thieno[3,2-d]pyrimidin-2-yl]phenyl]methylideneazanium

C28H36N7O2S+ — CID 143572242

About [2-amino-6-[4-morpholin-4-yl-6-[[(4-morpholin-4-ylcyclohex-2-en-1-yl)amino]methyl]thieno[3,2-d]pyrimidin-2-yl]phenyl]methylideneazanium

[2-amino-6-[4-morpholin-4-yl-6-[[(4-morpholin-4-ylcyclohex-2-en-1-yl)amino]methyl]thieno[3,2-d]pyrimidin-2-yl]phenyl]methylideneazanium (PubChem CID 143572242) has the molecular formula C28H36N7O2S+ and a molecular weight of 534.71 g/mol. Its IUPAC name is [2-amino-6-[4-morpholin-4-yl-6-[[(4-morpholin-4-ylcyclohex-2-en-1-yl)amino]methyl]thieno[3,2-d]pyrimidin-2-yl]phenyl]methylideneazanium.

Molecular Properties

• Compound Name: [2-amino-6-[4-morpholin-4-yl-6-[[(4-morpholin-4-ylcyclohex-2-en-1-yl)amino]methyl]thieno[3,2-d]pyrimidin-2-yl]phenyl]methylideneazanium
• PubChem CID: 143572242
• Molecular Formula: C28H36N7O2S+
• Molecular Weight: 534.71 g/mol
• Exact Mass: 534.26
• IUPAC Name: [2-amino-6-[4-morpholin-4-yl-6-[[(4-morpholin-4-ylcyclohex-2-en-1-yl)amino]methyl]thieno[3,2-d]pyrimidin-2-yl]phenyl]methylideneazanium
• SMILES: Nc1cccc(-c2nc(N3CCOCC3)c3sc(CNC4C=CC(N5CCOCC5)CC4)cc3n2)c1C=[NH2+]
• InChI: InChI=1S/C28H35N7O2S/c29-17-23-22(2-1-3-24(23)30)27-32-25-16-21(38-26(25)28(33-27)35-10-14-37-15-11-35)18-31-19-4-6-20(7-5-19)34-8-12-36-13-9-34/h1-4,6,16-17,19-20,29,31H,5,7-15,18,30H2/p+1
• InChIKey: JCXQKMCJENQLBD-UHFFFAOYSA-O
• XLogP: 1.46
• TPSA: 114.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.71
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-amino-6-[4-morpholin-4-yl-6-[[(4-morpholin-4-ylcyclohex-2-en-1-yl)amino]methyl]thieno[3,2-d]pyrimidin-2-yl]phenyl]methylideneazanium?

The IUPAC name of [2-amino-6-[4-morpholin-4-yl-6-[[(4-morpholin-4-ylcyclohex-2-en-1-yl)amino]methyl]thieno[3,2-d]pyrimidin-2-yl]phenyl]methylideneazanium (CID 143572242) is [2-amino-6-[4-morpholin-4-yl-6-[[(4-morpholin-4-ylcyclohex-2-en-1-yl)amino]methyl]thieno[3,2-d]pyrimidin-2-yl]phenyl]methylideneazanium.

What is the SMILES notation for [2-amino-6-[4-morpholin-4-yl-6-[[(4-morpholin-4-ylcyclohex-2-en-1-yl)amino]methyl]thieno[3,2-d]pyrimidin-2-yl]phenyl]methylideneazanium?

The canonical SMILES for [2-amino-6-[4-morpholin-4-yl-6-[[(4-morpholin-4-ylcyclohex-2-en-1-yl)amino]methyl]thieno[3,2-d]pyrimidin-2-yl]phenyl]methylideneazanium is Nc1cccc(-c2nc(N3CCOCC3)c3sc(CNC4C=CC(N5CCOCC5)CC4)cc3n2)c1C=[NH2+].

What is the InChIKey of [2-amino-6-[4-morpholin-4-yl-6-[[(4-morpholin-4-ylcyclohex-2-en-1-yl)amino]methyl]thieno[3,2-d]pyrimidin-2-yl]phenyl]methylideneazanium?

The InChIKey is JCXQKMCJENQLBD-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H35N7O2S/c29-17-23-22(2-1-3-24(23)30)27-32-25-16-21(38-26(25)28(33-27)35-10-14-37-15-11-35)18-31-19-4-6-20(7-5-19)34-8-12-36-13-9-34/h1-4,6,16-17,19-20,29,31H,5,7-15,18,30H2/p+1.

What are the key properties of [2-amino-6-[4-morpholin-4-yl-6-[[(4-morpholin-4-ylcyclohex-2-en-1-yl)amino]methyl]thieno[3,2-d]pyrimidin-2-yl]phenyl]methylideneazanium?

[2-amino-6-[4-morpholin-4-yl-6-[[(4-morpholin-4-ylcyclohex-2-en-1-yl)amino]methyl]thieno[3,2-d]pyrimidin-2-yl]phenyl]methylideneazanium has a molecular weight of 534.71 g/mol, XLogP of 1.46, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-6-[4-morpholin-4-yl-6-[[(4-morpholin-4-ylcyclohex-2-en-1-yl)amino]methyl]thieno[3,2-d]pyrimidin-2-yl]phenyl]methylideneazanium is sourced from PubChem (CID 143572242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).