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

C30H35F3N6O3 — CID 58590010

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

tert-butyl (2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-(2-oxo-3H-pyrrolo[2,3-b]pyridin-1-yl)phenyl]propanoate (PubChem CID 58590010) has the molecular formula C30H35F3N6O3 and a molecular weight of 584.64 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-3H-pyrrolo[2,3-b]pyridin-1-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-3H-pyrrolo[2,3-b]pyridin-1-yl)phenyl]propanoate
• PubChem CID: 58590010
• Molecular Formula: C30H35F3N6O3
• Molecular Weight: 584.64 g/mol
• Exact Mass: 584.27
• IUPAC Name: tert-butyl (2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-(2-oxo-3H-pyrrolo[2,3-b]pyridin-1-yl)phenyl]propanoate
• SMILES: CCN(CC)c1ncc(CC(F)(F)F)c(N[C@@H](Cc2ccc(N3C(=O)Cc4cccnc43)cc2)C(=O)OC(C)(C)C)n1
• InChI: InChI=1S/C30H35F3N6O3/c1-6-38(7-2)28-35-18-21(17-30(31,32)33)25(37-28)36-23(27(41)42-29(3,4)5)15-19-10-12-22(13-11-19)39-24(40)16-20-9-8-14-34-26(20)39/h8-14,18,23H,6-7,15-17H2,1-5H3,(H,35,36,37)/t23-/m0/s1
• InChIKey: SXPQIFLZCZXDJO-QHCPKHFHSA-N
• XLogP: 5.41
• TPSA: 100.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.64
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-3H-pyrrolo[2,3-b]pyridin-1-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-3H-pyrrolo[2,3-b]pyridin-1-yl)phenyl]propanoate (CID 58590010) is tert-butyl (2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-(2-oxo-3H-pyrrolo[2,3-b]pyridin-1-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-3H-pyrrolo[2,3-b]pyridin-1-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-3H-pyrrolo[2,3-b]pyridin-1-yl)phenyl]propanoate is CCN(CC)c1ncc(CC(F)(F)F)c(N[C@@H](Cc2ccc(N3C(=O)Cc4cccnc43)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-3H-pyrrolo[2,3-b]pyridin-1-yl)phenyl]propanoate?

The InChIKey is SXPQIFLZCZXDJO-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H35F3N6O3/c1-6-38(7-2)28-35-18-21(17-30(31,32)33)25(37-28)36-23(27(41)42-29(3,4)5)15-19-10-12-22(13-11-19)39-24(40)16-20-9-8-14-34-26(20)39/h8-14,18,23H,6-7,15-17H2,1-5H3,(H,35,36,37)/t23-/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-3H-pyrrolo[2,3-b]pyridin-1-yl)phenyl]propanoate?

tert-butyl (2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-(2-oxo-3H-pyrrolo[2,3-b]pyridin-1-yl)phenyl]propanoate has a molecular weight of 584.64 g/mol, XLogP of 5.41, 10 rotatable bonds, 1 hydrogen bond donors, and 8 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-3H-pyrrolo[2,3-b]pyridin-1-yl)phenyl]propanoate is sourced from PubChem (CID 58590010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).