tert-butyl N-[3-[methyl-[[4-[2-[3-morpholin-4-yl-5-(2-oxoethyl)anilino]pyrimidin-4-yl]phenyl]methyl]amino]propyl]carbamate

C32H42N6O4 — CID 163445782

About tert-butyl N-[3-[methyl-[[4-[2-[3-morpholin-4-yl-5-(2-oxoethyl)anilino]pyrimidin-4-yl]phenyl]methyl]amino]propyl]carbamate

tert-butyl N-[3-[methyl-[[4-[2-[3-morpholin-4-yl-5-(2-oxoethyl)anilino]pyrimidin-4-yl]phenyl]methyl]amino]propyl]carbamate (PubChem CID 163445782) has the molecular formula C32H42N6O4 and a molecular weight of 574.73 g/mol. Its IUPAC name is tert-butyl N-[3-[methyl-[[4-[2-[3-morpholin-4-yl-5-(2-oxoethyl)anilino]pyrimidin-4-yl]phenyl]methyl]amino]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[methyl-[[4-[2-[3-morpholin-4-yl-5-(2-oxoethyl)anilino]pyrimidin-4-yl]phenyl]methyl]amino]propyl]carbamate
• PubChem CID: 163445782
• Molecular Formula: C32H42N6O4
• Molecular Weight: 574.73 g/mol
• Exact Mass: 574.33
• IUPAC Name: tert-butyl N-[3-[methyl-[[4-[2-[3-morpholin-4-yl-5-(2-oxoethyl)anilino]pyrimidin-4-yl]phenyl]methyl]amino]propyl]carbamate
• SMILES: CN(CCCNC(=O)OC(C)(C)C)Cc1ccc(-c2ccnc(Nc3cc(CC=O)cc(N4CCOCC4)c3)n2)cc1
• InChI: InChI=1S/C32H42N6O4/c1-32(2,3)42-31(40)34-12-5-14-37(4)23-24-6-8-26(9-7-24)29-10-13-33-30(36-29)35-27-20-25(11-17-39)21-28(22-27)38-15-18-41-19-16-38/h6-10,13,17,20-22H,5,11-12,14-16,18-19,23H2,1-4H3,(H,34,40)(H,33,35,36)
• InChIKey: BCJPBERQFGSTRD-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 108.92 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	574.73
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[methyl-[[4-[2-[3-morpholin-4-yl-5-(2-oxoethyl)anilino]pyrimidin-4-yl]phenyl]methyl]amino]propyl]carbamate?

The IUPAC name of tert-butyl N-[3-[methyl-[[4-[2-[3-morpholin-4-yl-5-(2-oxoethyl)anilino]pyrimidin-4-yl]phenyl]methyl]amino]propyl]carbamate (CID 163445782) is tert-butyl N-[3-[methyl-[[4-[2-[3-morpholin-4-yl-5-(2-oxoethyl)anilino]pyrimidin-4-yl]phenyl]methyl]amino]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[methyl-[[4-[2-[3-morpholin-4-yl-5-(2-oxoethyl)anilino]pyrimidin-4-yl]phenyl]methyl]amino]propyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[methyl-[[4-[2-[3-morpholin-4-yl-5-(2-oxoethyl)anilino]pyrimidin-4-yl]phenyl]methyl]amino]propyl]carbamate is CN(CCCNC(=O)OC(C)(C)C)Cc1ccc(-c2ccnc(Nc3cc(CC=O)cc(N4CCOCC4)c3)n2)cc1.

What is the InChIKey of tert-butyl N-[3-[methyl-[[4-[2-[3-morpholin-4-yl-5-(2-oxoethyl)anilino]pyrimidin-4-yl]phenyl]methyl]amino]propyl]carbamate?

The InChIKey is BCJPBERQFGSTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N6O4/c1-32(2,3)42-31(40)34-12-5-14-37(4)23-24-6-8-26(9-7-24)29-10-13-33-30(36-29)35-27-20-25(11-17-39)21-28(22-27)38-15-18-41-19-16-38/h6-10,13,17,20-22H,5,11-12,14-16,18-19,23H2,1-4H3,(H,34,40)(H,33,35,36).

What are the key properties of tert-butyl N-[3-[methyl-[[4-[2-[3-morpholin-4-yl-5-(2-oxoethyl)anilino]pyrimidin-4-yl]phenyl]methyl]amino]propyl]carbamate?

tert-butyl N-[3-[methyl-[[4-[2-[3-morpholin-4-yl-5-(2-oxoethyl)anilino]pyrimidin-4-yl]phenyl]methyl]amino]propyl]carbamate has a molecular weight of 574.73 g/mol, XLogP of 4.81, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[methyl-[[4-[2-[3-morpholin-4-yl-5-(2-oxoethyl)anilino]pyrimidin-4-yl]phenyl]methyl]amino]propyl]carbamate is sourced from PubChem (CID 163445782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).