tert-butyl N-[5-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-5-oxopentyl]carbamate

C26H38F2N10O4 — CID 162740655

About tert-butyl N-[5-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-5-oxopentyl]carbamate

tert-butyl N-[5-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-5-oxopentyl]carbamate (PubChem CID 162740655) has the molecular formula C26H38F2N10O4 and a molecular weight of 592.65 g/mol. Its IUPAC name is tert-butyl N-[5-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-5-oxopentyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-5-oxopentyl]carbamate
• PubChem CID: 162740655
• Molecular Formula: C26H38F2N10O4
• Molecular Weight: 592.65 g/mol
• Exact Mass: 592.30
• IUPAC Name: tert-butyl N-[5-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-5-oxopentyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCCCC(=O)N1CCN(c2nc(-c3cnc(N)nc3C(F)F)nc(N3CCOCC3)n2)CC1
• InChI: InChI=1S/C26H38F2N10O4/c1-26(2,3)42-25(40)30-7-5-4-6-18(39)36-8-10-37(11-9-36)23-33-21(17-16-31-22(29)32-19(17)20(27)28)34-24(35-23)38-12-14-41-15-13-38/h16,20H,4-15H2,1-3H3,(H,30,40)(H2,29,31,32)
• InChIKey: NIWLBDUGURINCX-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 164.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.65
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-5-oxopentyl]carbamate?

The IUPAC name of tert-butyl N-[5-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-5-oxopentyl]carbamate (CID 162740655) is tert-butyl N-[5-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-5-oxopentyl]carbamate.

What is the SMILES notation for tert-butyl N-[5-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-5-oxopentyl]carbamate?

The canonical SMILES for tert-butyl N-[5-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-5-oxopentyl]carbamate is CC(C)(C)OC(=O)NCCCCC(=O)N1CCN(c2nc(-c3cnc(N)nc3C(F)F)nc(N3CCOCC3)n2)CC1.

What is the InChIKey of tert-butyl N-[5-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-5-oxopentyl]carbamate?

The InChIKey is NIWLBDUGURINCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38F2N10O4/c1-26(2,3)42-25(40)30-7-5-4-6-18(39)36-8-10-37(11-9-36)23-33-21(17-16-31-22(29)32-19(17)20(27)28)34-24(35-23)38-12-14-41-15-13-38/h16,20H,4-15H2,1-3H3,(H,30,40)(H2,29,31,32).

What are the key properties of tert-butyl N-[5-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-5-oxopentyl]carbamate?

tert-butyl N-[5-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-5-oxopentyl]carbamate has a molecular weight of 592.65 g/mol, XLogP of 2.03, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-5-oxopentyl]carbamate is sourced from PubChem (CID 162740655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).