tert-butyl N-[1-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]carbamate

C30H36N8O2 — CID 142395344

About tert-butyl N-[1-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]carbamate (PubChem CID 142395344) has the molecular formula C30H36N8O2 and a molecular weight of 540.67 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]carbamate
• PubChem CID: 142395344
• Molecular Formula: C30H36N8O2
• Molecular Weight: 540.67 g/mol
• Exact Mass: 540.30
• IUPAC Name: tert-butyl N-[1-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]carbamate
• SMILES: CCn1cc(-c2ccnc(Nc3ccc(N4CCC(NC(=O)OC(C)(C)C)CC4)cc3)n2)c(-c2cccnc2)n1
• InChI: InChI=1S/C30H36N8O2/c1-5-38-20-25(27(36-38)21-7-6-15-31-19-21)26-12-16-32-28(35-26)33-22-8-10-24(11-9-22)37-17-13-23(14-18-37)34-29(39)40-30(2,3)4/h6-12,15-16,19-20,23H,5,13-14,17-18H2,1-4H3,(H,34,39)(H,32,33,35)
• InChIKey: NIDSFGRKJNQSOG-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 110.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.67
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]carbamate (CID 142395344) is tert-butyl N-[1-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]carbamate is CCn1cc(-c2ccnc(Nc3ccc(N4CCC(NC(=O)OC(C)(C)C)CC4)cc3)n2)c(-c2cccnc2)n1.

What is the InChIKey of tert-butyl N-[1-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]carbamate?

The InChIKey is NIDSFGRKJNQSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N8O2/c1-5-38-20-25(27(36-38)21-7-6-15-31-19-21)26-12-16-32-28(35-26)33-22-8-10-24(11-9-22)37-17-13-23(14-18-37)34-29(39)40-30(2,3)4/h6-12,15-16,19-20,23H,5,13-14,17-18H2,1-4H3,(H,34,39)(H,32,33,35).

What are the key properties of tert-butyl N-[1-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]carbamate?

tert-butyl N-[1-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]carbamate has a molecular weight of 540.67 g/mol, XLogP of 5.66, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 142395344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).