N-[[4-[4-amino-6-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboximidoyl]phenyl]methyl]-1-benzofuran-2-carboxamide;buta-1,3-diene;N-methylethanimine

C34H41N7O3 — CID 145275108

About N-[[4-[4-amino-6-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboximidoyl]phenyl]methyl]-1-benzofuran-2-carboxamide;buta-1,3-diene;N-methylethanimine

N-[[4-[4-amino-6-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboximidoyl]phenyl]methyl]-1-benzofuran-2-carboxamide;buta-1,3-diene;N-methylethanimine (PubChem CID 145275108) has the molecular formula C34H41N7O3 and a molecular weight of 595.75 g/mol. Its IUPAC name is N-[[4-[4-amino-6-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboximidoyl]phenyl]methyl]-1-benzofuran-2-carboxamide;buta-1,3-diene;N-methylethanimine.

Molecular Properties

• Compound Name: N-[[4-[4-amino-6-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboximidoyl]phenyl]methyl]-1-benzofuran-2-carboxamide;buta-1,3-diene;N-methylethanimine
• PubChem CID: 145275108
• Molecular Formula: C34H41N7O3
• Molecular Weight: 595.75 g/mol
• Exact Mass: 595.33
• IUPAC Name: N-[[4-[4-amino-6-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboximidoyl]phenyl]methyl]-1-benzofuran-2-carboxamide;buta-1,3-diene;N-methylethanimine
• SMILES: C/C=N/C.C=CC=C.[H]/N=C(\c1ccc(CNC(=O)c2cc3ccccc3o2)cc1)c1c(N)ncnc1NC1CCC(O)CC1
• InChI: InChI=1S/C27H28N6O3.C4H6.C3H7N/c28-24(23-25(29)31-15-32-26(23)33-19-9-11-20(34)12-10-19)17-7-5-16(6-8-17)14-30-27(35)22-13-18-3-1-2-4-21(18)36-22;2*1-3-4-2/h1-8,13,15,19-20,28,34H,9-12,14H2,(H,30,35)(H3,29,31,32,33);3-4H,1-2H2;3H,1-2H3/b28-24+;;4-3+
• InChIKey: VERHMXGNCYGTSQ-CNBNFSHNSA-N
• XLogP: 5.93
• TPSA: 162.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.75
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-amino-6-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboximidoyl]phenyl]methyl]-1-benzofuran-2-carboxamide;buta-1,3-diene;N-methylethanimine?

The IUPAC name of N-[[4-[4-amino-6-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboximidoyl]phenyl]methyl]-1-benzofuran-2-carboxamide;buta-1,3-diene;N-methylethanimine (CID 145275108) is N-[[4-[4-amino-6-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboximidoyl]phenyl]methyl]-1-benzofuran-2-carboxamide;buta-1,3-diene;N-methylethanimine.

What is the SMILES notation for N-[[4-[4-amino-6-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboximidoyl]phenyl]methyl]-1-benzofuran-2-carboxamide;buta-1,3-diene;N-methylethanimine?

The canonical SMILES for N-[[4-[4-amino-6-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboximidoyl]phenyl]methyl]-1-benzofuran-2-carboxamide;buta-1,3-diene;N-methylethanimine is C/C=N/C.C=CC=C.[H]/N=C(\c1ccc(CNC(=O)c2cc3ccccc3o2)cc1)c1c(N)ncnc1NC1CCC(O)CC1.

What is the InChIKey of N-[[4-[4-amino-6-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboximidoyl]phenyl]methyl]-1-benzofuran-2-carboxamide;buta-1,3-diene;N-methylethanimine?

The InChIKey is VERHMXGNCYGTSQ-CNBNFSHNSA-N. The full InChI is InChI=1S/C27H28N6O3.C4H6.C3H7N/c28-24(23-25(29)31-15-32-26(23)33-19-9-11-20(34)12-10-19)17-7-5-16(6-8-17)14-30-27(35)22-13-18-3-1-2-4-21(18)36-22;2*1-3-4-2/h1-8,13,15,19-20,28,34H,9-12,14H2,(H,30,35)(H3,29,31,32,33);3-4H,1-2H2;3H,1-2H3/b28-24+;;4-3+.

What are the key properties of N-[[4-[4-amino-6-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboximidoyl]phenyl]methyl]-1-benzofuran-2-carboxamide;buta-1,3-diene;N-methylethanimine?

N-[[4-[4-amino-6-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboximidoyl]phenyl]methyl]-1-benzofuran-2-carboxamide;buta-1,3-diene;N-methylethanimine has a molecular weight of 595.75 g/mol, XLogP of 5.93, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[4-amino-6-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboximidoyl]phenyl]methyl]-1-benzofuran-2-carboxamide;buta-1,3-diene;N-methylethanimine is sourced from PubChem (CID 145275108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).