benzyl 4-[[(4S)-4-(2-amino-6-phenoxy-4H-pyrido[3,4-d]pyrimidin-3-yl)-4-(oxan-4-yl)butanoyl]-(2-phenylmethoxyethyl)amino]cyclohexane-1-carboxylate

C45H53N5O6 — CID 67023458

About benzyl 4-[[(4S)-4-(2-amino-6-phenoxy-4H-pyrido[3,4-d]pyrimidin-3-yl)-4-(oxan-4-yl)butanoyl]-(2-phenylmethoxyethyl)amino]cyclohexane-1-carboxylate

benzyl 4-[[(4S)-4-(2-amino-6-phenoxy-4H-pyrido[3,4-d]pyrimidin-3-yl)-4-(oxan-4-yl)butanoyl]-(2-phenylmethoxyethyl)amino]cyclohexane-1-carboxylate (PubChem CID 67023458) has the molecular formula C45H53N5O6 and a molecular weight of 759.95 g/mol. Its IUPAC name is benzyl 4-[[(4S)-4-(2-amino-6-phenoxy-4H-pyrido[3,4-d]pyrimidin-3-yl)-4-(oxan-4-yl)butanoyl]-(2-phenylmethoxyethyl)amino]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[[(4S)-4-(2-amino-6-phenoxy-4H-pyrido[3,4-d]pyrimidin-3-yl)-4-(oxan-4-yl)butanoyl]-(2-phenylmethoxyethyl)amino]cyclohexane-1-carboxylate
• PubChem CID: 67023458
• Molecular Formula: C45H53N5O6
• Molecular Weight: 759.95 g/mol
• Exact Mass: 759.40
• IUPAC Name: benzyl 4-[[(4S)-4-(2-amino-6-phenoxy-4H-pyrido[3,4-d]pyrimidin-3-yl)-4-(oxan-4-yl)butanoyl]-(2-phenylmethoxyethyl)amino]cyclohexane-1-carboxylate
• SMILES: NC1=Nc2cnc(Oc3ccccc3)cc2CN1[C@@H](CCC(=O)N(CCOCc1ccccc1)C1CCC(C(=O)OCc2ccccc2)CC1)C1CCOCC1
• InChI: InChI=1S/C45H53N5O6/c46-45-48-40-29-47-42(56-39-14-8-3-9-15-39)28-37(40)30-50(45)41(35-22-25-53-26-23-35)20-21-43(51)49(24-27-54-31-33-10-4-1-5-11-33)38-18-16-36(17-19-38)44(52)55-32-34-12-6-2-7-13-34/h1-15,28-29,35-36,38,41H,16-27,30-32H2,(H2,46,48)/t36?,38?,41-/m0/s1
• InChIKey: CQIMXMSYVPAGCK-ZKOFVDOHSA-N
• XLogP: 7.56
• TPSA: 128.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.95
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[(4S)-4-(2-amino-6-phenoxy-4H-pyrido[3,4-d]pyrimidin-3-yl)-4-(oxan-4-yl)butanoyl]-(2-phenylmethoxyethyl)amino]cyclohexane-1-carboxylate?

The IUPAC name of benzyl 4-[[(4S)-4-(2-amino-6-phenoxy-4H-pyrido[3,4-d]pyrimidin-3-yl)-4-(oxan-4-yl)butanoyl]-(2-phenylmethoxyethyl)amino]cyclohexane-1-carboxylate (CID 67023458) is benzyl 4-[[(4S)-4-(2-amino-6-phenoxy-4H-pyrido[3,4-d]pyrimidin-3-yl)-4-(oxan-4-yl)butanoyl]-(2-phenylmethoxyethyl)amino]cyclohexane-1-carboxylate.

What is the SMILES notation for benzyl 4-[[(4S)-4-(2-amino-6-phenoxy-4H-pyrido[3,4-d]pyrimidin-3-yl)-4-(oxan-4-yl)butanoyl]-(2-phenylmethoxyethyl)amino]cyclohexane-1-carboxylate?

The canonical SMILES for benzyl 4-[[(4S)-4-(2-amino-6-phenoxy-4H-pyrido[3,4-d]pyrimidin-3-yl)-4-(oxan-4-yl)butanoyl]-(2-phenylmethoxyethyl)amino]cyclohexane-1-carboxylate is NC1=Nc2cnc(Oc3ccccc3)cc2CN1[C@@H](CCC(=O)N(CCOCc1ccccc1)C1CCC(C(=O)OCc2ccccc2)CC1)C1CCOCC1.

What is the InChIKey of benzyl 4-[[(4S)-4-(2-amino-6-phenoxy-4H-pyrido[3,4-d]pyrimidin-3-yl)-4-(oxan-4-yl)butanoyl]-(2-phenylmethoxyethyl)amino]cyclohexane-1-carboxylate?

The InChIKey is CQIMXMSYVPAGCK-ZKOFVDOHSA-N. The full InChI is InChI=1S/C45H53N5O6/c46-45-48-40-29-47-42(56-39-14-8-3-9-15-39)28-37(40)30-50(45)41(35-22-25-53-26-23-35)20-21-43(51)49(24-27-54-31-33-10-4-1-5-11-33)38-18-16-36(17-19-38)44(52)55-32-34-12-6-2-7-13-34/h1-15,28-29,35-36,38,41H,16-27,30-32H2,(H2,46,48)/t36?,38?,41-/m0/s1.

What are the key properties of benzyl 4-[[(4S)-4-(2-amino-6-phenoxy-4H-pyrido[3,4-d]pyrimidin-3-yl)-4-(oxan-4-yl)butanoyl]-(2-phenylmethoxyethyl)amino]cyclohexane-1-carboxylate?

benzyl 4-[[(4S)-4-(2-amino-6-phenoxy-4H-pyrido[3,4-d]pyrimidin-3-yl)-4-(oxan-4-yl)butanoyl]-(2-phenylmethoxyethyl)amino]cyclohexane-1-carboxylate has a molecular weight of 759.95 g/mol, XLogP of 7.56, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[[(4S)-4-(2-amino-6-phenoxy-4H-pyrido[3,4-d]pyrimidin-3-yl)-4-(oxan-4-yl)butanoyl]-(2-phenylmethoxyethyl)amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 67023458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).