tert-butyl N-[3-[4-[2-[3-(hydroxymethyl)-4-piperidin-1-ylanilino]pyrimidin-4-yl]phenyl]propyl]carbamate

C30H39N5O3 — CID 70252709

About tert-butyl N-[3-[4-[2-[3-(hydroxymethyl)-4-piperidin-1-ylanilino]pyrimidin-4-yl]phenyl]propyl]carbamate

tert-butyl N-[3-[4-[2-[3-(hydroxymethyl)-4-piperidin-1-ylanilino]pyrimidin-4-yl]phenyl]propyl]carbamate (PubChem CID 70252709) has the molecular formula C30H39N5O3 and a molecular weight of 517.67 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[2-[3-(hydroxymethyl)-4-piperidin-1-ylanilino]pyrimidin-4-yl]phenyl]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[4-[2-[3-(hydroxymethyl)-4-piperidin-1-ylanilino]pyrimidin-4-yl]phenyl]propyl]carbamate
• PubChem CID: 70252709
• Molecular Formula: C30H39N5O3
• Molecular Weight: 517.67 g/mol
• Exact Mass: 517.31
• IUPAC Name: tert-butyl N-[3-[4-[2-[3-(hydroxymethyl)-4-piperidin-1-ylanilino]pyrimidin-4-yl]phenyl]propyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCCc1ccc(-c2ccnc(Nc3ccc(N4CCCCC4)c(CO)c3)n2)cc1
• InChI: InChI=1S/C30H39N5O3/c1-30(2,3)38-29(37)32-16-7-8-22-9-11-23(12-10-22)26-15-17-31-28(34-26)33-25-13-14-27(24(20-25)21-36)35-18-5-4-6-19-35/h9-15,17,20,36H,4-8,16,18-19,21H2,1-3H3,(H,32,37)(H,31,33,34)
• InChIKey: MAJHJCUSZLIJNG-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 99.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.67
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[2-[3-(hydroxymethyl)-4-piperidin-1-ylanilino]pyrimidin-4-yl]phenyl]propyl]carbamate?

The IUPAC name of tert-butyl N-[3-[4-[2-[3-(hydroxymethyl)-4-piperidin-1-ylanilino]pyrimidin-4-yl]phenyl]propyl]carbamate (CID 70252709) is tert-butyl N-[3-[4-[2-[3-(hydroxymethyl)-4-piperidin-1-ylanilino]pyrimidin-4-yl]phenyl]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[4-[2-[3-(hydroxymethyl)-4-piperidin-1-ylanilino]pyrimidin-4-yl]phenyl]propyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[4-[2-[3-(hydroxymethyl)-4-piperidin-1-ylanilino]pyrimidin-4-yl]phenyl]propyl]carbamate is CC(C)(C)OC(=O)NCCCc1ccc(-c2ccnc(Nc3ccc(N4CCCCC4)c(CO)c3)n2)cc1.

What is the InChIKey of tert-butyl N-[3-[4-[2-[3-(hydroxymethyl)-4-piperidin-1-ylanilino]pyrimidin-4-yl]phenyl]propyl]carbamate?

The InChIKey is MAJHJCUSZLIJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O3/c1-30(2,3)38-29(37)32-16-7-8-22-9-11-23(12-10-22)26-15-17-31-28(34-26)33-25-13-14-27(24(20-25)21-36)35-18-5-4-6-19-35/h9-15,17,20,36H,4-8,16,18-19,21H2,1-3H3,(H,32,37)(H,31,33,34).

What are the key properties of tert-butyl N-[3-[4-[2-[3-(hydroxymethyl)-4-piperidin-1-ylanilino]pyrimidin-4-yl]phenyl]propyl]carbamate?

tert-butyl N-[3-[4-[2-[3-(hydroxymethyl)-4-piperidin-1-ylanilino]pyrimidin-4-yl]phenyl]propyl]carbamate has a molecular weight of 517.67 g/mol, XLogP of 5.83, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[4-[2-[3-(hydroxymethyl)-4-piperidin-1-ylanilino]pyrimidin-4-yl]phenyl]propyl]carbamate is sourced from PubChem (CID 70252709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).