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

C29H45N7O5S — CID 118439915

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

tert-butyl 4-[[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]sulfonylamino]piperidine-1-carboxylate (PubChem CID 118439915) has the molecular formula C29H45N7O5S and a molecular weight of 603.79 g/mol. Its IUPAC name is tert-butyl 4-[[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]sulfonylamino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]sulfonylamino]piperidine-1-carboxylate
• PubChem CID: 118439915
• Molecular Formula: C29H45N7O5S
• Molecular Weight: 603.79 g/mol
• Exact Mass: 603.32
• IUPAC Name: tert-butyl 4-[[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]sulfonylamino]piperidine-1-carboxylate
• SMILES: CCCCNc1ncc(-c2ccc(S(=O)(=O)NC3CCN(C(=O)OC(C)(C)C)CC3)cn2)c(NC2CCC(O)CC2)n1
• InChI: InChI=1S/C29H45N7O5S/c1-5-6-15-30-27-32-19-24(26(34-27)33-20-7-9-22(37)10-8-20)25-12-11-23(18-31-25)42(39,40)35-21-13-16-36(17-14-21)28(38)41-29(2,3)4/h11-12,18-22,35,37H,5-10,13-17H2,1-4H3,(H2,30,32,33,34)
• InChIKey: HTDKWVKQWRRMGU-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 158.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.79
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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]sulfonylamino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]sulfonylamino]piperidine-1-carboxylate (CID 118439915) is tert-butyl 4-[[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]sulfonylamino]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]sulfonylamino]piperidine-1-carboxylate is CCCCNc1ncc(-c2ccc(S(=O)(=O)NC3CCN(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]sulfonylamino]piperidine-1-carboxylate?

The InChIKey is HTDKWVKQWRRMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45N7O5S/c1-5-6-15-30-27-32-19-24(26(34-27)33-20-7-9-22(37)10-8-20)25-12-11-23(18-31-25)42(39,40)35-21-13-16-36(17-14-21)28(38)41-29(2,3)4/h11-12,18-22,35,37H,5-10,13-17H2,1-4H3,(H2,30,32,33,34).

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

tert-butyl 4-[[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]sulfonylamino]piperidine-1-carboxylate has a molecular weight of 603.79 g/mol, XLogP of 4.14, 10 rotatable bonds, 4 hydrogen bond donors, and 10 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]sulfonylamino]piperidine-1-carboxylate is sourced from PubChem (CID 118439915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).