(2S)-2-[[2-(diethylamino)-5-[ethyl(morpholine-4-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid

C29H41N7O6 — CID 16678942

About (2S)-2-[[2-(diethylamino)-5-[ethyl(morpholine-4-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid

(2S)-2-[[2-(diethylamino)-5-[ethyl(morpholine-4-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid (PubChem CID 16678942) has the molecular formula C29H41N7O6 and a molecular weight of 583.69 g/mol. Its IUPAC name is (2S)-2-[[2-(diethylamino)-5-[ethyl(morpholine-4-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-(diethylamino)-5-[ethyl(morpholine-4-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
• PubChem CID: 16678942
• Molecular Formula: C29H41N7O6
• Molecular Weight: 583.69 g/mol
• Exact Mass: 583.31
• IUPAC Name: (2S)-2-[[2-(diethylamino)-5-[ethyl(morpholine-4-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
• SMILES: CCN(CC)c1ncc(N(CC)C(=O)N2CCOCC2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
• InChI: InChI=1S/C29H41N7O6/c1-4-33(5-2)27-30-20-24(36(6-3)28(39)34-15-17-41-18-16-34)25(32-27)31-23(26(37)38)19-21-9-11-22(12-10-21)42-29(40)35-13-7-8-14-35/h9-12,20,23H,4-8,13-19H2,1-3H3,(H,37,38)(H,30,31,32)/t23-/m0/s1
• InChIKey: ZVKDMVSDTFKHRE-QHCPKHFHSA-N
• XLogP: 3.30
• TPSA: 140.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.69
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(diethylamino)-5-[ethyl(morpholine-4-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid?

The IUPAC name of (2S)-2-[[2-(diethylamino)-5-[ethyl(morpholine-4-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid (CID 16678942) is (2S)-2-[[2-(diethylamino)-5-[ethyl(morpholine-4-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-[[2-(diethylamino)-5-[ethyl(morpholine-4-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid?

The canonical SMILES for (2S)-2-[[2-(diethylamino)-5-[ethyl(morpholine-4-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid is CCN(CC)c1ncc(N(CC)C(=O)N2CCOCC2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1.

What is the InChIKey of (2S)-2-[[2-(diethylamino)-5-[ethyl(morpholine-4-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid?

The InChIKey is ZVKDMVSDTFKHRE-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H41N7O6/c1-4-33(5-2)27-30-20-24(36(6-3)28(39)34-15-17-41-18-16-34)25(32-27)31-23(26(37)38)19-21-9-11-22(12-10-21)42-29(40)35-13-7-8-14-35/h9-12,20,23H,4-8,13-19H2,1-3H3,(H,37,38)(H,30,31,32)/t23-/m0/s1.

What are the key properties of (2S)-2-[[2-(diethylamino)-5-[ethyl(morpholine-4-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid?

(2S)-2-[[2-(diethylamino)-5-[ethyl(morpholine-4-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid has a molecular weight of 583.69 g/mol, XLogP of 3.30, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(diethylamino)-5-[ethyl(morpholine-4-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid is sourced from PubChem (CID 16678942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).