N-ethyl-2-[4-[(2S)-2-[[[4-(ethylsulfanylamino)cyclohexyl]methylamino]methyl]morpholin-4-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide

C30H45FN6O3S — CID 167205868

About N-ethyl-2-[4-[(2S)-2-[[[4-(ethylsulfanylamino)cyclohexyl]methylamino]methyl]morpholin-4-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide

N-ethyl-2-[4-[(2S)-2-[[[4-(ethylsulfanylamino)cyclohexyl]methylamino]methyl]morpholin-4-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide (PubChem CID 167205868) has the molecular formula C30H45FN6O3S and a molecular weight of 588.79 g/mol. Its IUPAC name is N-ethyl-2-[4-[(2S)-2-[[[4-(ethylsulfanylamino)cyclohexyl]methylamino]methyl]morpholin-4-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: N-ethyl-2-[4-[(2S)-2-[[[4-(ethylsulfanylamino)cyclohexyl]methylamino]methyl]morpholin-4-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide
• PubChem CID: 167205868
• Molecular Formula: C30H45FN6O3S
• Molecular Weight: 588.79 g/mol
• Exact Mass: 588.33
• IUPAC Name: N-ethyl-2-[4-[(2S)-2-[[[4-(ethylsulfanylamino)cyclohexyl]methylamino]methyl]morpholin-4-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide
• SMILES: CCSNC1CCC(CNC[C@H]2CN(c3ncncc3Oc3ccc(F)cc3C(=O)N(CC)C(C)C)CCO2)CC1
• InChI: InChI=1S/C30H45FN6O3S/c1-5-37(21(3)4)30(38)26-15-23(31)9-12-27(26)40-28-18-33-20-34-29(28)36-13-14-39-25(19-36)17-32-16-22-7-10-24(11-8-22)35-41-6-2/h9,12,15,18,20-22,24-25,32,35H,5-8,10-11,13-14,16-17,19H2,1-4H3/t22?,24?,25-/m0/s1
• InChIKey: IAVNSSYJKGNZQU-DWJCEPTDSA-N
• XLogP: 4.89
• TPSA: 91.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.79
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[4-[(2S)-2-[[[4-(ethylsulfanylamino)cyclohexyl]methylamino]methyl]morpholin-4-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide?

The IUPAC name of N-ethyl-2-[4-[(2S)-2-[[[4-(ethylsulfanylamino)cyclohexyl]methylamino]methyl]morpholin-4-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide (CID 167205868) is N-ethyl-2-[4-[(2S)-2-[[[4-(ethylsulfanylamino)cyclohexyl]methylamino]methyl]morpholin-4-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide.

What is the SMILES notation for N-ethyl-2-[4-[(2S)-2-[[[4-(ethylsulfanylamino)cyclohexyl]methylamino]methyl]morpholin-4-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide?

The canonical SMILES for N-ethyl-2-[4-[(2S)-2-[[[4-(ethylsulfanylamino)cyclohexyl]methylamino]methyl]morpholin-4-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide is CCSNC1CCC(CNC[C@H]2CN(c3ncncc3Oc3ccc(F)cc3C(=O)N(CC)C(C)C)CCO2)CC1.

What is the InChIKey of N-ethyl-2-[4-[(2S)-2-[[[4-(ethylsulfanylamino)cyclohexyl]methylamino]methyl]morpholin-4-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide?

The InChIKey is IAVNSSYJKGNZQU-DWJCEPTDSA-N. The full InChI is InChI=1S/C30H45FN6O3S/c1-5-37(21(3)4)30(38)26-15-23(31)9-12-27(26)40-28-18-33-20-34-29(28)36-13-14-39-25(19-36)17-32-16-22-7-10-24(11-8-22)35-41-6-2/h9,12,15,18,20-22,24-25,32,35H,5-8,10-11,13-14,16-17,19H2,1-4H3/t22?,24?,25-/m0/s1.

What are the key properties of N-ethyl-2-[4-[(2S)-2-[[[4-(ethylsulfanylamino)cyclohexyl]methylamino]methyl]morpholin-4-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide?

N-ethyl-2-[4-[(2S)-2-[[[4-(ethylsulfanylamino)cyclohexyl]methylamino]methyl]morpholin-4-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide has a molecular weight of 588.79 g/mol, XLogP of 4.89, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-2-[4-[(2S)-2-[[[4-(ethylsulfanylamino)cyclohexyl]methylamino]methyl]morpholin-4-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide is sourced from PubChem (CID 167205868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).