(2R)-3-cyclohexyl-2-[[2-[[(2E)-2-hydroxyiminopropyl]amino]-6-pyrrol-1-ylpyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide

C28H34N8O2 — CID 59122359

About (2R)-3-cyclohexyl-2-[[2-[[(2E)-2-hydroxyiminopropyl]amino]-6-pyrrol-1-ylpyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide

(2R)-3-cyclohexyl-2-[[2-[[(2E)-2-hydroxyiminopropyl]amino]-6-pyrrol-1-ylpyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide (PubChem CID 59122359) has the molecular formula C28H34N8O2 and a molecular weight of 514.63 g/mol. Its IUPAC name is (2R)-3-cyclohexyl-2-[[2-[[(2E)-2-hydroxyiminopropyl]amino]-6-pyrrol-1-ylpyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide.

Molecular Properties

• Compound Name: (2R)-3-cyclohexyl-2-[[2-[[(2E)-2-hydroxyiminopropyl]amino]-6-pyrrol-1-ylpyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide
• PubChem CID: 59122359
• Molecular Formula: C28H34N8O2
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.28
• IUPAC Name: (2R)-3-cyclohexyl-2-[[2-[[(2E)-2-hydroxyiminopropyl]amino]-6-pyrrol-1-ylpyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide
• SMILES: [C-]#[N+]c1ccc(CNC(=O)[C@@H](CC2CCCCC2)Nc2cc(-n3cccc3)nc(NC/C(C)=N/O)n2)cc1
• InChI: InChI=1S/C28H34N8O2/c1-20(35-38)18-31-28-33-25(17-26(34-28)36-14-6-7-15-36)32-24(16-21-8-4-3-5-9-21)27(37)30-19-22-10-12-23(29-2)13-11-22/h6-7,10-15,17,21,24,38H,3-5,8-9,16,18-19H2,1H3,(H,30,37)(H2,31,32,33,34)/b35-20+/t24-/m1/s1
• InChIKey: YOAJVYSTCBECBW-FQYGQZBOSA-N
• XLogP: 5.15
• TPSA: 120.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-3-cyclohexyl-2-[[2-[[(2E)-2-hydroxyiminopropyl]amino]-6-pyrrol-1-ylpyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide?

The IUPAC name of (2R)-3-cyclohexyl-2-[[2-[[(2E)-2-hydroxyiminopropyl]amino]-6-pyrrol-1-ylpyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide (CID 59122359) is (2R)-3-cyclohexyl-2-[[2-[[(2E)-2-hydroxyiminopropyl]amino]-6-pyrrol-1-ylpyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide.

What is the SMILES notation for (2R)-3-cyclohexyl-2-[[2-[[(2E)-2-hydroxyiminopropyl]amino]-6-pyrrol-1-ylpyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide?

The canonical SMILES for (2R)-3-cyclohexyl-2-[[2-[[(2E)-2-hydroxyiminopropyl]amino]-6-pyrrol-1-ylpyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide is [C-]#[N+]c1ccc(CNC(=O)[C@@H](CC2CCCCC2)Nc2cc(-n3cccc3)nc(NC/C(C)=N/O)n2)cc1.

What is the InChIKey of (2R)-3-cyclohexyl-2-[[2-[[(2E)-2-hydroxyiminopropyl]amino]-6-pyrrol-1-ylpyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide?

The InChIKey is YOAJVYSTCBECBW-FQYGQZBOSA-N. The full InChI is InChI=1S/C28H34N8O2/c1-20(35-38)18-31-28-33-25(17-26(34-28)36-14-6-7-15-36)32-24(16-21-8-4-3-5-9-21)27(37)30-19-22-10-12-23(29-2)13-11-22/h6-7,10-15,17,21,24,38H,3-5,8-9,16,18-19H2,1H3,(H,30,37)(H2,31,32,33,34)/b35-20+/t24-/m1/s1.

What are the key properties of (2R)-3-cyclohexyl-2-[[2-[[(2E)-2-hydroxyiminopropyl]amino]-6-pyrrol-1-ylpyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide?

(2R)-3-cyclohexyl-2-[[2-[[(2E)-2-hydroxyiminopropyl]amino]-6-pyrrol-1-ylpyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide has a molecular weight of 514.63 g/mol, XLogP of 5.15, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-cyclohexyl-2-[[2-[[(2E)-2-hydroxyiminopropyl]amino]-6-pyrrol-1-ylpyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide is sourced from PubChem (CID 59122359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).