1-(tert-butylamino)-2-[methyl-[2-[4-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]ethanol

C26H39N5O4 — CID 166817055

About 1-(tert-butylamino)-2-[methyl-[2-[4-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]ethanol

1-(tert-butylamino)-2-[methyl-[2-[4-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]ethanol (PubChem CID 166817055) has the molecular formula C26H39N5O4 and a molecular weight of 485.63 g/mol. Its IUPAC name is 1-(tert-butylamino)-2-[methyl-[2-[4-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]ethanol.

Molecular Properties

• Compound Name: 1-(tert-butylamino)-2-[methyl-[2-[4-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]ethanol
• PubChem CID: 166817055
• Molecular Formula: C26H39N5O4
• Molecular Weight: 485.63 g/mol
• Exact Mass: 485.30
• IUPAC Name: 1-(tert-butylamino)-2-[methyl-[2-[4-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]ethanol
• SMILES: CN(CC(O)NC(C)(C)C)c1nc(-c2cc(OCCOC3CCCCO3)ccn2)nc2c1CCC2
• InChI: InChI=1S/C26H39N5O4/c1-26(2,3)30-22(32)17-31(4)25-19-8-7-9-20(19)28-24(29-25)21-16-18(11-12-27-21)33-14-15-35-23-10-5-6-13-34-23/h11-12,16,22-23,30,32H,5-10,13-15,17H2,1-4H3
• InChIKey: VNEKNQRWBCTYKQ-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 101.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.63
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(tert-butylamino)-2-[methyl-[2-[4-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]ethanol?

The IUPAC name of 1-(tert-butylamino)-2-[methyl-[2-[4-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]ethanol (CID 166817055) is 1-(tert-butylamino)-2-[methyl-[2-[4-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]ethanol.

What is the SMILES notation for 1-(tert-butylamino)-2-[methyl-[2-[4-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]ethanol?

The canonical SMILES for 1-(tert-butylamino)-2-[methyl-[2-[4-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]ethanol is CN(CC(O)NC(C)(C)C)c1nc(-c2cc(OCCOC3CCCCO3)ccn2)nc2c1CCC2.

What is the InChIKey of 1-(tert-butylamino)-2-[methyl-[2-[4-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]ethanol?

The InChIKey is VNEKNQRWBCTYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N5O4/c1-26(2,3)30-22(32)17-31(4)25-19-8-7-9-20(19)28-24(29-25)21-16-18(11-12-27-21)33-14-15-35-23-10-5-6-13-34-23/h11-12,16,22-23,30,32H,5-10,13-15,17H2,1-4H3.

What are the key properties of 1-(tert-butylamino)-2-[methyl-[2-[4-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]ethanol?

1-(tert-butylamino)-2-[methyl-[2-[4-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]ethanol has a molecular weight of 485.63 g/mol, XLogP of 3.09, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(tert-butylamino)-2-[methyl-[2-[4-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]ethanol is sourced from PubChem (CID 166817055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).