tert-butyl (2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate

C29H34F3N7O3 — CID 59459961

About tert-butyl (2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate

tert-butyl (2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate (PubChem CID 59459961) has the molecular formula C29H34F3N7O3 and a molecular weight of 585.63 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate
• PubChem CID: 59459961
• Molecular Formula: C29H34F3N7O3
• Molecular Weight: 585.63 g/mol
• Exact Mass: 585.27
• IUPAC Name: tert-butyl (2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate
• SMILES: CCN(CC)c1ncc(CC(F)(F)F)c(N[C@@H](Cc2ccc(-n3c(=O)[nH]c4cccnc43)cc2)C(=O)OC(C)(C)C)n1
• InChI: InChI=1S/C29H34F3N7O3/c1-6-38(7-2)26-34-17-19(16-29(30,31)32)23(37-26)35-22(25(40)42-28(3,4)5)15-18-10-12-20(13-11-18)39-24-21(36-27(39)41)9-8-14-33-24/h8-14,17,22H,6-7,15-16H2,1-5H3,(H,36,41)(H,34,35,37)/t22-/m0/s1
• InChIKey: GALNSQOAMNTKLL-QFIPXVFZSA-N
• XLogP: 4.82
• TPSA: 118.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.63
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate?

The IUPAC name of tert-butyl (2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate (CID 59459961) is tert-butyl (2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate.

What is the SMILES notation for tert-butyl (2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate?

The canonical SMILES for tert-butyl (2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate is CCN(CC)c1ncc(CC(F)(F)F)c(N[C@@H](Cc2ccc(-n3c(=O)[nH]c4cccnc43)cc2)C(=O)OC(C)(C)C)n1.

What is the InChIKey of tert-butyl (2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate?

The InChIKey is GALNSQOAMNTKLL-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H34F3N7O3/c1-6-38(7-2)26-34-17-19(16-29(30,31)32)23(37-26)35-22(25(40)42-28(3,4)5)15-18-10-12-20(13-11-18)39-24-21(36-27(39)41)9-8-14-33-24/h8-14,17,22H,6-7,15-16H2,1-5H3,(H,36,41)(H,34,35,37)/t22-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate?

tert-butyl (2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate has a molecular weight of 585.63 g/mol, XLogP of 4.82, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate is sourced from PubChem (CID 59459961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).