[4-[(2S)-2-[[2-(diethylamino)-5-[ethyl-[furan-2-yl(hydroxy)methyl]amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate

C33H46N6O6 — CID 163653215

About [4-[(2S)-2-[[2-(diethylamino)-5-[ethyl-[furan-2-yl(hydroxy)methyl]amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate

[4-[(2S)-2-[[2-(diethylamino)-5-[ethyl-[furan-2-yl(hydroxy)methyl]amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate (PubChem CID 163653215) has the molecular formula C33H46N6O6 and a molecular weight of 622.77 g/mol. Its IUPAC name is [4-[(2S)-2-[[2-(diethylamino)-5-[ethyl-[furan-2-yl(hydroxy)methyl]amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[(2S)-2-[[2-(diethylamino)-5-[ethyl-[furan-2-yl(hydroxy)methyl]amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate
• PubChem CID: 163653215
• Molecular Formula: C33H46N6O6
• Molecular Weight: 622.77 g/mol
• Exact Mass: 622.35
• IUPAC Name: [4-[(2S)-2-[[2-(diethylamino)-5-[ethyl-[furan-2-yl(hydroxy)methyl]amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate
• SMILES: CCN(CC)c1ncc(N(CC)C(O)c2ccco2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)OC(C)(C)C)n1
• InChI: InChI=1S/C33H46N6O6/c1-7-37(8-2)31-34-22-26(39(9-3)29(40)27-13-12-20-43-27)28(36-31)35-25(30(41)45-33(4,5)6)21-23-14-16-24(17-15-23)44-32(42)38-18-10-11-19-38/h12-17,20,22,25,29,40H,7-11,18-19,21H2,1-6H3,(H,34,35,36)/t25-,29?/m0/s1
• InChIKey: INZMARHLTFFCOG-GMMLNUAGSA-N
• XLogP: 5.39
• TPSA: 133.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	622.77
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-[[2-(diethylamino)-5-[ethyl-[furan-2-yl(hydroxy)methyl]amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate?

The IUPAC name of [4-[(2S)-2-[[2-(diethylamino)-5-[ethyl-[furan-2-yl(hydroxy)methyl]amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate (CID 163653215) is [4-[(2S)-2-[[2-(diethylamino)-5-[ethyl-[furan-2-yl(hydroxy)methyl]amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate.

What is the SMILES notation for [4-[(2S)-2-[[2-(diethylamino)-5-[ethyl-[furan-2-yl(hydroxy)methyl]amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate?

The canonical SMILES for [4-[(2S)-2-[[2-(diethylamino)-5-[ethyl-[furan-2-yl(hydroxy)methyl]amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate is CCN(CC)c1ncc(N(CC)C(O)c2ccco2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)OC(C)(C)C)n1.

What is the InChIKey of [4-[(2S)-2-[[2-(diethylamino)-5-[ethyl-[furan-2-yl(hydroxy)methyl]amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate?

The InChIKey is INZMARHLTFFCOG-GMMLNUAGSA-N. The full InChI is InChI=1S/C33H46N6O6/c1-7-37(8-2)31-34-22-26(39(9-3)29(40)27-13-12-20-43-27)28(36-31)35-25(30(41)45-33(4,5)6)21-23-14-16-24(17-15-23)44-32(42)38-18-10-11-19-38/h12-17,20,22,25,29,40H,7-11,18-19,21H2,1-6H3,(H,34,35,36)/t25-,29?/m0/s1.

What are the key properties of [4-[(2S)-2-[[2-(diethylamino)-5-[ethyl-[furan-2-yl(hydroxy)methyl]amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate?

[4-[(2S)-2-[[2-(diethylamino)-5-[ethyl-[furan-2-yl(hydroxy)methyl]amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate has a molecular weight of 622.77 g/mol, XLogP of 5.39, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-2-[[2-(diethylamino)-5-[ethyl-[furan-2-yl(hydroxy)methyl]amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate is sourced from PubChem (CID 163653215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).