ethyl N-[[3-[[5-(4-ethoxyphenyl)-4-(3-morpholin-4-ylpropylamino)pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate

C29H38N6O5S — CID 58985546

About ethyl N-[[3-[[5-(4-ethoxyphenyl)-4-(3-morpholin-4-ylpropylamino)pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate

ethyl N-[[3-[[5-(4-ethoxyphenyl)-4-(3-morpholin-4-ylpropylamino)pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate (PubChem CID 58985546) has the molecular formula C29H38N6O5S and a molecular weight of 582.73 g/mol. Its IUPAC name is ethyl N-[[3-[[5-(4-ethoxyphenyl)-4-(3-morpholin-4-ylpropylamino)pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate.

Molecular Properties

• Compound Name: ethyl N-[[3-[[5-(4-ethoxyphenyl)-4-(3-morpholin-4-ylpropylamino)pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
• PubChem CID: 58985546
• Molecular Formula: C29H38N6O5S
• Molecular Weight: 582.73 g/mol
• Exact Mass: 582.26
• IUPAC Name: ethyl N-[[3-[[5-(4-ethoxyphenyl)-4-(3-morpholin-4-ylpropylamino)pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
• SMILES: CCOC(=O)N=S(C)(=O)c1cccc(Nc2ncc(-c3ccc(OCC)cc3)c(NCCCN3CCOCC3)n2)c1
• InChI: InChI=1S/C29H38N6O5S/c1-4-39-24-12-10-22(11-13-24)26-21-31-28(33-27(26)30-14-7-15-35-16-18-38-19-17-35)32-23-8-6-9-25(20-23)41(3,37)34-29(36)40-5-2/h6,8-13,20-21H,4-5,7,14-19H2,1-3H3,(H2,30,31,32,33)
• InChIKey: VTSYIDGKHTVSFA-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 127.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.73
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
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 ethyl N-[[3-[[5-(4-ethoxyphenyl)-4-(3-morpholin-4-ylpropylamino)pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?

The IUPAC name of ethyl N-[[3-[[5-(4-ethoxyphenyl)-4-(3-morpholin-4-ylpropylamino)pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate (CID 58985546) is ethyl N-[[3-[[5-(4-ethoxyphenyl)-4-(3-morpholin-4-ylpropylamino)pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate.

What is the SMILES notation for ethyl N-[[3-[[5-(4-ethoxyphenyl)-4-(3-morpholin-4-ylpropylamino)pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?

The canonical SMILES for ethyl N-[[3-[[5-(4-ethoxyphenyl)-4-(3-morpholin-4-ylpropylamino)pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate is CCOC(=O)N=S(C)(=O)c1cccc(Nc2ncc(-c3ccc(OCC)cc3)c(NCCCN3CCOCC3)n2)c1.

What is the InChIKey of ethyl N-[[3-[[5-(4-ethoxyphenyl)-4-(3-morpholin-4-ylpropylamino)pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?

The InChIKey is VTSYIDGKHTVSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O5S/c1-4-39-24-12-10-22(11-13-24)26-21-31-28(33-27(26)30-14-7-15-35-16-18-38-19-17-35)32-23-8-6-9-25(20-23)41(3,37)34-29(36)40-5-2/h6,8-13,20-21H,4-5,7,14-19H2,1-3H3,(H2,30,31,32,33).

What are the key properties of ethyl N-[[3-[[5-(4-ethoxyphenyl)-4-(3-morpholin-4-ylpropylamino)pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?

ethyl N-[[3-[[5-(4-ethoxyphenyl)-4-(3-morpholin-4-ylpropylamino)pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate has a molecular weight of 582.73 g/mol, XLogP of 5.03, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[[3-[[5-(4-ethoxyphenyl)-4-(3-morpholin-4-ylpropylamino)pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate is sourced from PubChem (CID 58985546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).