(2S)-2-[[2-(diethylamino)-5-(N-(2,2,2-trifluoroacetyl)anilino)pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid

C30H33F3N6O5 — CID 16678435

About (2S)-2-[[2-(diethylamino)-5-(N-(2,2,2-trifluoroacetyl)anilino)pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid

(2S)-2-[[2-(diethylamino)-5-(N-(2,2,2-trifluoroacetyl)anilino)pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid (PubChem CID 16678435) has the molecular formula C30H33F3N6O5 and a molecular weight of 614.63 g/mol. Its IUPAC name is (2S)-2-[[2-(diethylamino)-5-(N-(2,2,2-trifluoroacetyl)anilino)pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-(diethylamino)-5-(N-(2,2,2-trifluoroacetyl)anilino)pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
• PubChem CID: 16678435
• Molecular Formula: C30H33F3N6O5
• Molecular Weight: 614.63 g/mol
• Exact Mass: 614.25
• IUPAC Name: (2S)-2-[[2-(diethylamino)-5-(N-(2,2,2-trifluoroacetyl)anilino)pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
• SMILES: CCN(CC)c1ncc(N(C(=O)C(F)(F)F)c2ccccc2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
• InChI: InChI=1S/C30H33F3N6O5/c1-3-37(4-2)28-34-19-24(39(27(42)30(31,32)33)21-10-6-5-7-11-21)25(36-28)35-23(26(40)41)18-20-12-14-22(15-13-20)44-29(43)38-16-8-9-17-38/h5-7,10-15,19,23H,3-4,8-9,16-18H2,1-2H3,(H,40,41)(H,34,35,36)/t23-/m0/s1
• InChIKey: RYRRKRKVSNTVAR-QHCPKHFHSA-N
• XLogP: 5.25
• TPSA: 128.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.63
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(diethylamino)-5-(N-(2,2,2-trifluoroacetyl)anilino)pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid?

The IUPAC name of (2S)-2-[[2-(diethylamino)-5-(N-(2,2,2-trifluoroacetyl)anilino)pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid (CID 16678435) is (2S)-2-[[2-(diethylamino)-5-(N-(2,2,2-trifluoroacetyl)anilino)pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-[[2-(diethylamino)-5-(N-(2,2,2-trifluoroacetyl)anilino)pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid?

The canonical SMILES for (2S)-2-[[2-(diethylamino)-5-(N-(2,2,2-trifluoroacetyl)anilino)pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid is CCN(CC)c1ncc(N(C(=O)C(F)(F)F)c2ccccc2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1.

What is the InChIKey of (2S)-2-[[2-(diethylamino)-5-(N-(2,2,2-trifluoroacetyl)anilino)pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid?

The InChIKey is RYRRKRKVSNTVAR-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H33F3N6O5/c1-3-37(4-2)28-34-19-24(39(27(42)30(31,32)33)21-10-6-5-7-11-21)25(36-28)35-23(26(40)41)18-20-12-14-22(15-13-20)44-29(43)38-16-8-9-17-38/h5-7,10-15,19,23H,3-4,8-9,16-18H2,1-2H3,(H,40,41)(H,34,35,36)/t23-/m0/s1.

What are the key properties of (2S)-2-[[2-(diethylamino)-5-(N-(2,2,2-trifluoroacetyl)anilino)pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid?

(2S)-2-[[2-(diethylamino)-5-(N-(2,2,2-trifluoroacetyl)anilino)pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid has a molecular weight of 614.63 g/mol, XLogP of 5.25, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(diethylamino)-5-(N-(2,2,2-trifluoroacetyl)anilino)pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid is sourced from PubChem (CID 16678435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).