tert-butyl N-[3-[[5-chloro-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]-4-propan-2-ylsulfonylphenyl]carbamate

C25H28ClFN6O7S — CID 163289040

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

tert-butyl N-[3-[[5-chloro-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]-4-propan-2-ylsulfonylphenyl]carbamate (PubChem CID 163289040) has the molecular formula C25H28ClFN6O7S and a molecular weight of 611.05 g/mol. Its IUPAC name is tert-butyl N-[3-[[5-chloro-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]-4-propan-2-ylsulfonylphenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[5-chloro-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]-4-propan-2-ylsulfonylphenyl]carbamate
• PubChem CID: 163289040
• Molecular Formula: C25H28ClFN6O7S
• Molecular Weight: 611.05 g/mol
• Exact Mass: 610.14
• IUPAC Name: tert-butyl N-[3-[[5-chloro-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]-4-propan-2-ylsulfonylphenyl]carbamate
• SMILES: COc1cc(F)c([N+](=O)[O-])cc1Nc1ncc(Cl)c(Nc2cc(NC(=O)OC(C)(C)C)ccc2S(=O)(=O)C(C)C)n1
• InChI: InChI=1S/C25H28ClFN6O7S/c1-13(2)41(37,38)21-8-7-14(29-24(34)40-25(3,4)5)9-18(21)30-22-15(26)12-28-23(32-22)31-17-11-19(33(35)36)16(27)10-20(17)39-6/h7-13H,1-6H3,(H,29,34)(H2,28,30,31,32)
• InChIKey: OVRPDYNYVDOMAH-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 174.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	611.05
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]-4-propan-2-ylsulfonylphenyl]carbamate?

The IUPAC name of tert-butyl N-[3-[[5-chloro-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]-4-propan-2-ylsulfonylphenyl]carbamate (CID 163289040) is tert-butyl N-[3-[[5-chloro-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]-4-propan-2-ylsulfonylphenyl]carbamate.

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

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

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

The InChIKey is OVRPDYNYVDOMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClFN6O7S/c1-13(2)41(37,38)21-8-7-14(29-24(34)40-25(3,4)5)9-18(21)30-22-15(26)12-28-23(32-22)31-17-11-19(33(35)36)16(27)10-20(17)39-6/h7-13H,1-6H3,(H,29,34)(H2,28,30,31,32).

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

tert-butyl N-[3-[[5-chloro-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]-4-propan-2-ylsulfonylphenyl]carbamate has a molecular weight of 611.05 g/mol, XLogP of 6.20, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[5-chloro-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]-4-propan-2-ylsulfonylphenyl]carbamate is sourced from PubChem (CID 163289040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).