tert-butyl N-[3-[[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-4-methoxyphenyl]carbamate

C28H39ClN8O4 — CID 163289087

About tert-butyl N-[3-[[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-4-methoxyphenyl]carbamate

tert-butyl N-[3-[[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-4-methoxyphenyl]carbamate (PubChem CID 163289087) has the molecular formula C28H39ClN8O4 and a molecular weight of 587.13 g/mol. Its IUPAC name is tert-butyl N-[3-[[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-4-methoxyphenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-4-methoxyphenyl]carbamate
• PubChem CID: 163289087
• Molecular Formula: C28H39ClN8O4
• Molecular Weight: 587.13 g/mol
• Exact Mass: 586.28
• IUPAC Name: tert-butyl N-[3-[[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-4-methoxyphenyl]carbamate
• SMILES: COc1cc(N(C)CCN(C)C)c(N)cc1Nc1ncc(Cl)c(Nc2cc(NC(=O)OC(C)(C)C)ccc2OC)n1
• InChI: InChI=1S/C28H39ClN8O4/c1-28(2,3)41-27(38)32-17-9-10-23(39-7)20(13-17)33-25-18(29)16-31-26(35-25)34-21-14-19(30)22(15-24(21)40-8)37(6)12-11-36(4)5/h9-10,13-16H,11-12,30H2,1-8H3,(H,32,38)(H2,31,33,34,35)
• InChIKey: PGIWBPXDPMXFTB-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 139.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	587.13
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-4-methoxyphenyl]carbamate?

The IUPAC name of tert-butyl N-[3-[[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-4-methoxyphenyl]carbamate (CID 163289087) is tert-butyl N-[3-[[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-4-methoxyphenyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-4-methoxyphenyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-4-methoxyphenyl]carbamate is COc1cc(N(C)CCN(C)C)c(N)cc1Nc1ncc(Cl)c(Nc2cc(NC(=O)OC(C)(C)C)ccc2OC)n1.

What is the InChIKey of tert-butyl N-[3-[[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-4-methoxyphenyl]carbamate?

The InChIKey is PGIWBPXDPMXFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39ClN8O4/c1-28(2,3)41-27(38)32-17-9-10-23(39-7)20(13-17)33-25-18(29)16-31-26(35-25)34-21-14-19(30)22(15-24(21)40-8)37(6)12-11-36(4)5/h9-10,13-16H,11-12,30H2,1-8H3,(H,32,38)(H2,31,33,34,35).

What are the key properties of tert-butyl N-[3-[[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-4-methoxyphenyl]carbamate?

tert-butyl N-[3-[[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-4-methoxyphenyl]carbamate has a molecular weight of 587.13 g/mol, XLogP of 5.56, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-4-methoxyphenyl]carbamate is sourced from PubChem (CID 163289087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).