1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-(piperidin-4-ylmethoxy)ethanone

C24H34F2N10O3 — CID 165401994

About 1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-(piperidin-4-ylmethoxy)ethanone

1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-(piperidin-4-ylmethoxy)ethanone (PubChem CID 165401994) has the molecular formula C24H34F2N10O3 and a molecular weight of 548.60 g/mol. Its IUPAC name is 1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-(piperidin-4-ylmethoxy)ethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-(piperidin-4-ylmethoxy)ethanone
• PubChem CID: 165401994
• Molecular Formula: C24H34F2N10O3
• Molecular Weight: 548.60 g/mol
• Exact Mass: 548.28
• IUPAC Name: 1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-(piperidin-4-ylmethoxy)ethanone
• SMILES: Nc1ncc(-c2nc(N3CCOCC3)nc(N3CCN(C(=O)COCC4CCNCC4)CC3)n2)c(C(F)F)n1
• InChI: InChI=1S/C24H34F2N10O3/c25-20(26)19-17(13-29-22(27)30-19)21-31-23(33-24(32-21)36-9-11-38-12-10-36)35-7-5-34(6-8-35)18(37)15-39-14-16-1-3-28-4-2-16/h13,16,20,28H,1-12,14-15H2,(H2,27,29,30)
• InChIKey: VWOAEHFTUVCSGO-UHFFFAOYSA-N
• XLogP: 0.35
• TPSA: 147.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.60
LogP ≤ 5	0.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-(piperidin-4-ylmethoxy)ethanone?

The IUPAC name of 1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-(piperidin-4-ylmethoxy)ethanone (CID 165401994) is 1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-(piperidin-4-ylmethoxy)ethanone.

What is the SMILES notation for 1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-(piperidin-4-ylmethoxy)ethanone?

The canonical SMILES for 1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-(piperidin-4-ylmethoxy)ethanone is Nc1ncc(-c2nc(N3CCOCC3)nc(N3CCN(C(=O)COCC4CCNCC4)CC3)n2)c(C(F)F)n1.

What is the InChIKey of 1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-(piperidin-4-ylmethoxy)ethanone?

The InChIKey is VWOAEHFTUVCSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34F2N10O3/c25-20(26)19-17(13-29-22(27)30-19)21-31-23(33-24(32-21)36-9-11-38-12-10-36)35-7-5-34(6-8-35)18(37)15-39-14-16-1-3-28-4-2-16/h13,16,20,28H,1-12,14-15H2,(H2,27,29,30).

What are the key properties of 1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-(piperidin-4-ylmethoxy)ethanone?

1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-(piperidin-4-ylmethoxy)ethanone has a molecular weight of 548.60 g/mol, XLogP of 0.35, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-(piperidin-4-ylmethoxy)ethanone is sourced from PubChem (CID 165401994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).