tert-butyl 4-[[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]methyl]piperidine-1-carboxylate

C30H46N6O3 — CID 118439946

About tert-butyl 4-[[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]methyl]piperidine-1-carboxylate (PubChem CID 118439946) has the molecular formula C30H46N6O3 and a molecular weight of 538.74 g/mol. Its IUPAC name is tert-butyl 4-[[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]methyl]piperidine-1-carboxylate
• PubChem CID: 118439946
• Molecular Formula: C30H46N6O3
• Molecular Weight: 538.74 g/mol
• Exact Mass: 538.36
• IUPAC Name: tert-butyl 4-[[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]methyl]piperidine-1-carboxylate
• SMILES: CCCCNc1ncc(-c2ccc(CC3CCN(C(=O)OC(C)(C)C)CC3)cn2)c(NC2CCC(O)CC2)n1
• InChI: InChI=1S/C30H46N6O3/c1-5-6-15-31-28-33-20-25(27(35-28)34-23-8-10-24(37)11-9-23)26-12-7-22(19-32-26)18-21-13-16-36(17-14-21)29(38)39-30(2,3)4/h7,12,19-21,23-24,37H,5-6,8-11,13-18H2,1-4H3,(H2,31,33,34,35)
• InChIKey: NJYJHRHRPBHVKN-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 112.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.74
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]methyl]piperidine-1-carboxylate (CID 118439946) is tert-butyl 4-[[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]methyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]methyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]methyl]piperidine-1-carboxylate is CCCCNc1ncc(-c2ccc(CC3CCN(C(=O)OC(C)(C)C)CC3)cn2)c(NC2CCC(O)CC2)n1.

What is the InChIKey of tert-butyl 4-[[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]methyl]piperidine-1-carboxylate?

The InChIKey is NJYJHRHRPBHVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N6O3/c1-5-6-15-31-28-33-20-25(27(35-28)34-23-8-10-24(37)11-9-23)26-12-7-22(19-32-26)18-21-13-16-36(17-14-21)29(38)39-30(2,3)4/h7,12,19-21,23-24,37H,5-6,8-11,13-18H2,1-4H3,(H2,31,33,34,35).

What are the key properties of tert-butyl 4-[[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]methyl]piperidine-1-carboxylate?

tert-butyl 4-[[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]methyl]piperidine-1-carboxylate has a molecular weight of 538.74 g/mol, XLogP of 5.66, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 118439946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).