tert-butyl N-[4-[[4-[methyl-(2-phenylpyrimidin-4-yl)amino]pyrimidin-2-yl]amino]piperidin-1-yl]-N-(2-oxoethyl)carbamate

C27H34N8O3 — CID 87909444

About tert-butyl N-[4-[[4-[methyl-(2-phenylpyrimidin-4-yl)amino]pyrimidin-2-yl]amino]piperidin-1-yl]-N-(2-oxoethyl)carbamate

tert-butyl N-[4-[[4-[methyl-(2-phenylpyrimidin-4-yl)amino]pyrimidin-2-yl]amino]piperidin-1-yl]-N-(2-oxoethyl)carbamate (PubChem CID 87909444) has the molecular formula C27H34N8O3 and a molecular weight of 518.62 g/mol. Its IUPAC name is tert-butyl N-[4-[[4-[methyl-(2-phenylpyrimidin-4-yl)amino]pyrimidin-2-yl]amino]piperidin-1-yl]-N-(2-oxoethyl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[4-[methyl-(2-phenylpyrimidin-4-yl)amino]pyrimidin-2-yl]amino]piperidin-1-yl]-N-(2-oxoethyl)carbamate
• PubChem CID: 87909444
• Molecular Formula: C27H34N8O3
• Molecular Weight: 518.62 g/mol
• Exact Mass: 518.28
• IUPAC Name: tert-butyl N-[4-[[4-[methyl-(2-phenylpyrimidin-4-yl)amino]pyrimidin-2-yl]amino]piperidin-1-yl]-N-(2-oxoethyl)carbamate
• SMILES: CN(c1ccnc(NC2CCN(N(CC=O)C(=O)OC(C)(C)C)CC2)n1)c1ccnc(-c2ccccc2)n1
• InChI: InChI=1S/C27H34N8O3/c1-27(2,3)38-26(37)35(18-19-36)34-16-12-21(13-17-34)30-25-29-15-11-23(32-25)33(4)22-10-14-28-24(31-22)20-8-6-5-7-9-20/h5-11,14-15,19,21H,12-13,16-18H2,1-4H3,(H,29,30,32)
• InChIKey: GWBSGELOPXEAMI-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 116.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.62
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[4-[methyl-(2-phenylpyrimidin-4-yl)amino]pyrimidin-2-yl]amino]piperidin-1-yl]-N-(2-oxoethyl)carbamate?

The IUPAC name of tert-butyl N-[4-[[4-[methyl-(2-phenylpyrimidin-4-yl)amino]pyrimidin-2-yl]amino]piperidin-1-yl]-N-(2-oxoethyl)carbamate (CID 87909444) is tert-butyl N-[4-[[4-[methyl-(2-phenylpyrimidin-4-yl)amino]pyrimidin-2-yl]amino]piperidin-1-yl]-N-(2-oxoethyl)carbamate.

What is the SMILES notation for tert-butyl N-[4-[[4-[methyl-(2-phenylpyrimidin-4-yl)amino]pyrimidin-2-yl]amino]piperidin-1-yl]-N-(2-oxoethyl)carbamate?

The canonical SMILES for tert-butyl N-[4-[[4-[methyl-(2-phenylpyrimidin-4-yl)amino]pyrimidin-2-yl]amino]piperidin-1-yl]-N-(2-oxoethyl)carbamate is CN(c1ccnc(NC2CCN(N(CC=O)C(=O)OC(C)(C)C)CC2)n1)c1ccnc(-c2ccccc2)n1.

What is the InChIKey of tert-butyl N-[4-[[4-[methyl-(2-phenylpyrimidin-4-yl)amino]pyrimidin-2-yl]amino]piperidin-1-yl]-N-(2-oxoethyl)carbamate?

The InChIKey is GWBSGELOPXEAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N8O3/c1-27(2,3)38-26(37)35(18-19-36)34-16-12-21(13-17-34)30-25-29-15-11-23(32-25)33(4)22-10-14-28-24(31-22)20-8-6-5-7-9-20/h5-11,14-15,19,21H,12-13,16-18H2,1-4H3,(H,29,30,32).

What are the key properties of tert-butyl N-[4-[[4-[methyl-(2-phenylpyrimidin-4-yl)amino]pyrimidin-2-yl]amino]piperidin-1-yl]-N-(2-oxoethyl)carbamate?

tert-butyl N-[4-[[4-[methyl-(2-phenylpyrimidin-4-yl)amino]pyrimidin-2-yl]amino]piperidin-1-yl]-N-(2-oxoethyl)carbamate has a molecular weight of 518.62 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[4-[methyl-(2-phenylpyrimidin-4-yl)amino]pyrimidin-2-yl]amino]piperidin-1-yl]-N-(2-oxoethyl)carbamate is sourced from PubChem (CID 87909444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).