tert-butyl N-[(4S)-4-[3-[6-chloro-5-cyano-2-(dimethylamino)benzimidazol-1-yl]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamate

C27H29ClFN7O3 — CID 150543001

About tert-butyl N-[(4S)-4-[3-[6-chloro-5-cyano-2-(dimethylamino)benzimidazol-1-yl]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamate

tert-butyl N-[(4S)-4-[3-[6-chloro-5-cyano-2-(dimethylamino)benzimidazol-1-yl]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamate (PubChem CID 150543001) has the molecular formula C27H29ClFN7O3 and a molecular weight of 554.03 g/mol. Its IUPAC name is tert-butyl N-[(4S)-4-[3-[6-chloro-5-cyano-2-(dimethylamino)benzimidazol-1-yl]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(4S)-4-[3-[6-chloro-5-cyano-2-(dimethylamino)benzimidazol-1-yl]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamate
• PubChem CID: 150543001
• Molecular Formula: C27H29ClFN7O3
• Molecular Weight: 554.03 g/mol
• Exact Mass: 553.20
• IUPAC Name: tert-butyl N-[(4S)-4-[3-[6-chloro-5-cyano-2-(dimethylamino)benzimidazol-1-yl]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamate
• SMILES: CN1C(=O)C[C@@](C)(c2cccc(-n3c(N(C)C)nc4cc(C#N)c(Cl)cc43)c2F)N=C1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C27H29ClFN7O3/c1-26(2,3)39-25(38)32-23-33-27(4,13-21(37)35(23)7)16-9-8-10-19(22(16)29)36-20-12-17(28)15(14-30)11-18(20)31-24(36)34(5)6/h8-12H,13H2,1-7H3,(H,32,33,38)/t27-/m0/s1
• InChIKey: IGGXLQSPMNXCOM-MHZLTWQESA-N
• XLogP: 4.71
• TPSA: 115.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.03
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4S)-4-[3-[6-chloro-5-cyano-2-(dimethylamino)benzimidazol-1-yl]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(4S)-4-[3-[6-chloro-5-cyano-2-(dimethylamino)benzimidazol-1-yl]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamate (CID 150543001) is tert-butyl N-[(4S)-4-[3-[6-chloro-5-cyano-2-(dimethylamino)benzimidazol-1-yl]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(4S)-4-[3-[6-chloro-5-cyano-2-(dimethylamino)benzimidazol-1-yl]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(4S)-4-[3-[6-chloro-5-cyano-2-(dimethylamino)benzimidazol-1-yl]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamate is CN1C(=O)C[C@@](C)(c2cccc(-n3c(N(C)C)nc4cc(C#N)c(Cl)cc43)c2F)N=C1NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(4S)-4-[3-[6-chloro-5-cyano-2-(dimethylamino)benzimidazol-1-yl]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamate?

The InChIKey is IGGXLQSPMNXCOM-MHZLTWQESA-N. The full InChI is InChI=1S/C27H29ClFN7O3/c1-26(2,3)39-25(38)32-23-33-27(4,13-21(37)35(23)7)16-9-8-10-19(22(16)29)36-20-12-17(28)15(14-30)11-18(20)31-24(36)34(5)6/h8-12H,13H2,1-7H3,(H,32,33,38)/t27-/m0/s1.

What are the key properties of tert-butyl N-[(4S)-4-[3-[6-chloro-5-cyano-2-(dimethylamino)benzimidazol-1-yl]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamate?

tert-butyl N-[(4S)-4-[3-[6-chloro-5-cyano-2-(dimethylamino)benzimidazol-1-yl]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamate has a molecular weight of 554.03 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(4S)-4-[3-[6-chloro-5-cyano-2-(dimethylamino)benzimidazol-1-yl]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamate is sourced from PubChem (CID 150543001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).