tert-butyl 3-[[3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]azetidin-1-yl]methyl]azetidine-1-carboxylate

C40H56ClN7O5S — CID 171094046

About tert-butyl 3-[[3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]azetidin-1-yl]methyl]azetidine-1-carboxylate

tert-butyl 3-[[3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]azetidin-1-yl]methyl]azetidine-1-carboxylate (PubChem CID 171094046) has the molecular formula C40H56ClN7O5S and a molecular weight of 782.45 g/mol. Its IUPAC name is tert-butyl 3-[[3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]azetidin-1-yl]methyl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]azetidin-1-yl]methyl]azetidine-1-carboxylate
• PubChem CID: 171094046
• Molecular Formula: C40H56ClN7O5S
• Molecular Weight: 782.45 g/mol
• Exact Mass: 781.38
• IUPAC Name: tert-butyl 3-[[3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]azetidin-1-yl]methyl]azetidine-1-carboxylate
• SMILES: Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C2CN(CC3CN(C(=O)OC(C)(C)C)C3)C2)CC1
• InChI: InChI=1S/C40H56ClN7O5S/c1-25(2)52-35-18-31(29-13-15-47(16-14-29)30-23-46(24-30)20-28-21-48(22-28)39(49)53-40(6,7)8)27(5)17-34(35)44-38-42-19-32(41)37(45-38)43-33-11-9-10-12-36(33)54(50,51)26(3)4/h9-12,17-19,25-26,28-30H,13-16,20-24H2,1-8H3,(H2,42,43,44,45)
• InChIKey: UVUWMJLVIDLMBG-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 129.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	782.45
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]azetidin-1-yl]methyl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]azetidin-1-yl]methyl]azetidine-1-carboxylate (CID 171094046) is tert-butyl 3-[[3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]azetidin-1-yl]methyl]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]azetidin-1-yl]methyl]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]azetidin-1-yl]methyl]azetidine-1-carboxylate is Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C2CN(CC3CN(C(=O)OC(C)(C)C)C3)C2)CC1.

What is the InChIKey of tert-butyl 3-[[3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]azetidin-1-yl]methyl]azetidine-1-carboxylate?

The InChIKey is UVUWMJLVIDLMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H56ClN7O5S/c1-25(2)52-35-18-31(29-13-15-47(16-14-29)30-23-46(24-30)20-28-21-48(22-28)39(49)53-40(6,7)8)27(5)17-34(35)44-38-42-19-32(41)37(45-38)43-33-11-9-10-12-36(33)54(50,51)26(3)4/h9-12,17-19,25-26,28-30H,13-16,20-24H2,1-8H3,(H2,42,43,44,45).

What are the key properties of tert-butyl 3-[[3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]azetidin-1-yl]methyl]azetidine-1-carboxylate?

tert-butyl 3-[[3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]azetidin-1-yl]methyl]azetidine-1-carboxylate has a molecular weight of 782.45 g/mol, XLogP of 7.63, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]azetidin-1-yl]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 171094046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).