tert-butyl 4-[4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-4-oxobutyl]piperidine-1-carboxylate

C30H44F2N10O4 — CID 171749325

About tert-butyl 4-[4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-4-oxobutyl]piperidine-1-carboxylate

tert-butyl 4-[4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-4-oxobutyl]piperidine-1-carboxylate (PubChem CID 171749325) has the molecular formula C30H44F2N10O4 and a molecular weight of 646.74 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-4-oxobutyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-4-oxobutyl]piperidine-1-carboxylate
• PubChem CID: 171749325
• Molecular Formula: C30H44F2N10O4
• Molecular Weight: 646.74 g/mol
• Exact Mass: 646.35
• IUPAC Name: tert-butyl 4-[4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-4-oxobutyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(CCCC(=O)N2CCN(c3nc(-c4cnc(N)nc4C(F)F)nc(N4CCOCC4)n3)CC2)CC1
• InChI: InChI=1S/C30H44F2N10O4/c1-30(2,3)46-29(44)42-9-7-20(8-10-42)5-4-6-22(43)39-11-13-40(14-12-39)27-36-25(21-19-34-26(33)35-23(21)24(31)32)37-28(38-27)41-15-17-45-18-16-41/h19-20,24H,4-18H2,1-3H3,(H2,33,34,35)
• InChIKey: SWAZXUPKHGHAAF-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 156.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.74
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-4-oxobutyl]piperidine-1-carboxylate (CID 171749325) is tert-butyl 4-[4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-4-oxobutyl]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-4-oxobutyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCCC(=O)N2CCN(c3nc(-c4cnc(N)nc4C(F)F)nc(N4CCOCC4)n3)CC2)CC1.

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

The InChIKey is SWAZXUPKHGHAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44F2N10O4/c1-30(2,3)46-29(44)42-9-7-20(8-10-42)5-4-6-22(43)39-11-13-40(14-12-39)27-36-25(21-19-34-26(33)35-23(21)24(31)32)37-28(38-27)41-15-17-45-18-16-41/h19-20,24H,4-18H2,1-3H3,(H2,33,34,35).

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

tert-butyl 4-[4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-4-oxobutyl]piperidine-1-carboxylate has a molecular weight of 646.74 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-4-oxobutyl]piperidine-1-carboxylate is sourced from PubChem (CID 171749325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).