tert-butyl N-[3-[[5-chloro-2-(2-methoxy-4-morpholin-4-yl-5-nitroanilino)pyrimidin-4-yl]amino]-4-methylsulfonylphenyl]carbamate

C27H32ClN7O8S — CID 163289053

About tert-butyl N-[3-[[5-chloro-2-(2-methoxy-4-morpholin-4-yl-5-nitroanilino)pyrimidin-4-yl]amino]-4-methylsulfonylphenyl]carbamate

tert-butyl N-[3-[[5-chloro-2-(2-methoxy-4-morpholin-4-yl-5-nitroanilino)pyrimidin-4-yl]amino]-4-methylsulfonylphenyl]carbamate (PubChem CID 163289053) has the molecular formula C27H32ClN7O8S and a molecular weight of 650.11 g/mol. Its IUPAC name is tert-butyl N-[3-[[5-chloro-2-(2-methoxy-4-morpholin-4-yl-5-nitroanilino)pyrimidin-4-yl]amino]-4-methylsulfonylphenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[5-chloro-2-(2-methoxy-4-morpholin-4-yl-5-nitroanilino)pyrimidin-4-yl]amino]-4-methylsulfonylphenyl]carbamate
• PubChem CID: 163289053
• Molecular Formula: C27H32ClN7O8S
• Molecular Weight: 650.11 g/mol
• Exact Mass: 649.17
• IUPAC Name: tert-butyl N-[3-[[5-chloro-2-(2-methoxy-4-morpholin-4-yl-5-nitroanilino)pyrimidin-4-yl]amino]-4-methylsulfonylphenyl]carbamate
• SMILES: COc1cc(N2CCOCC2)c([N+](=O)[O-])cc1Nc1ncc(Cl)c(Nc2cc(NC(=O)OC(C)(C)C)ccc2S(C)(=O)=O)n1
• InChI: InChI=1S/C27H32ClN7O8S/c1-27(2,3)43-26(36)30-16-6-7-23(44(5,39)40)19(12-16)31-24-17(28)15-29-25(33-24)32-18-13-21(35(37)38)20(14-22(18)41-4)34-8-10-42-11-9-34/h6-7,12-15H,8-11H2,1-5H3,(H,30,36)(H2,29,31,32,33)
• InChIKey: UXACUBJDUKIPLH-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 187.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	650.11
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[5-chloro-2-(2-methoxy-4-morpholin-4-yl-5-nitroanilino)pyrimidin-4-yl]amino]-4-methylsulfonylphenyl]carbamate?

The IUPAC name of tert-butyl N-[3-[[5-chloro-2-(2-methoxy-4-morpholin-4-yl-5-nitroanilino)pyrimidin-4-yl]amino]-4-methylsulfonylphenyl]carbamate (CID 163289053) is tert-butyl N-[3-[[5-chloro-2-(2-methoxy-4-morpholin-4-yl-5-nitroanilino)pyrimidin-4-yl]amino]-4-methylsulfonylphenyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[[5-chloro-2-(2-methoxy-4-morpholin-4-yl-5-nitroanilino)pyrimidin-4-yl]amino]-4-methylsulfonylphenyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[[5-chloro-2-(2-methoxy-4-morpholin-4-yl-5-nitroanilino)pyrimidin-4-yl]amino]-4-methylsulfonylphenyl]carbamate is COc1cc(N2CCOCC2)c([N+](=O)[O-])cc1Nc1ncc(Cl)c(Nc2cc(NC(=O)OC(C)(C)C)ccc2S(C)(=O)=O)n1.

What is the InChIKey of tert-butyl N-[3-[[5-chloro-2-(2-methoxy-4-morpholin-4-yl-5-nitroanilino)pyrimidin-4-yl]amino]-4-methylsulfonylphenyl]carbamate?

The InChIKey is UXACUBJDUKIPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN7O8S/c1-27(2,3)43-26(36)30-16-6-7-23(44(5,39)40)19(12-16)31-24-17(28)15-29-25(33-24)32-18-13-21(35(37)38)20(14-22(18)41-4)34-8-10-42-11-9-34/h6-7,12-15H,8-11H2,1-5H3,(H,30,36)(H2,29,31,32,33).

What are the key properties of tert-butyl N-[3-[[5-chloro-2-(2-methoxy-4-morpholin-4-yl-5-nitroanilino)pyrimidin-4-yl]amino]-4-methylsulfonylphenyl]carbamate?

tert-butyl N-[3-[[5-chloro-2-(2-methoxy-4-morpholin-4-yl-5-nitroanilino)pyrimidin-4-yl]amino]-4-methylsulfonylphenyl]carbamate has a molecular weight of 650.11 g/mol, XLogP of 5.12, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[5-chloro-2-(2-methoxy-4-morpholin-4-yl-5-nitroanilino)pyrimidin-4-yl]amino]-4-methylsulfonylphenyl]carbamate is sourced from PubChem (CID 163289053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).