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

C30H34N6O6 — CID 16679231

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

(2S)-2-[[2-(diethylamino)-5-[furan-2-carbonyl(prop-2-ynyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid (PubChem CID 16679231) has the molecular formula C30H34N6O6 and a molecular weight of 574.64 g/mol. Its IUPAC name is (2S)-2-[[2-(diethylamino)-5-[furan-2-carbonyl(prop-2-ynyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-(diethylamino)-5-[furan-2-carbonyl(prop-2-ynyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
• PubChem CID: 16679231
• Molecular Formula: C30H34N6O6
• Molecular Weight: 574.64 g/mol
• Exact Mass: 574.25
• IUPAC Name: (2S)-2-[[2-(diethylamino)-5-[furan-2-carbonyl(prop-2-ynyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
• SMILES: C#CCN(C(=O)c1ccco1)c1cnc(N(CC)CC)nc1N[C@@H](Cc1ccc(OC(=O)N2CCCC2)cc1)C(=O)O
• InChI: InChI=1S/C30H34N6O6/c1-4-15-36(27(37)25-10-9-18-41-25)24-20-31-29(34(5-2)6-3)33-26(24)32-23(28(38)39)19-21-11-13-22(14-12-21)42-30(40)35-16-7-8-17-35/h1,9-14,18,20,23H,5-8,15-17,19H2,2-3H3,(H,38,39)(H,31,32,33)/t23-/m0/s1
• InChIKey: ZXYCWKPGOZJBBG-QHCPKHFHSA-N
• XLogP: 3.90
• TPSA: 141.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.64
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[2-(diethylamino)-5-[furan-2-carbonyl(prop-2-ynyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid (CID 16679231) is (2S)-2-[[2-(diethylamino)-5-[furan-2-carbonyl(prop-2-ynyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid.

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

The canonical SMILES for (2S)-2-[[2-(diethylamino)-5-[furan-2-carbonyl(prop-2-ynyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid is C#CCN(C(=O)c1ccco1)c1cnc(N(CC)CC)nc1N[C@@H](Cc1ccc(OC(=O)N2CCCC2)cc1)C(=O)O.

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

The InChIKey is ZXYCWKPGOZJBBG-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H34N6O6/c1-4-15-36(27(37)25-10-9-18-41-25)24-20-31-29(34(5-2)6-3)33-26(24)32-23(28(38)39)19-21-11-13-22(14-12-21)42-30(40)35-16-7-8-17-35/h1,9-14,18,20,23H,5-8,15-17,19H2,2-3H3,(H,38,39)(H,31,32,33)/t23-/m0/s1.

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

(2S)-2-[[2-(diethylamino)-5-[furan-2-carbonyl(prop-2-ynyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid has a molecular weight of 574.64 g/mol, XLogP of 3.90, 12 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-[furan-2-carbonyl(prop-2-ynyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid is sourced from PubChem (CID 16679231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).