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

C25H37ClF2N10O3 — CID 174189151

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

1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]piperazin-1-yl]-2-(piperidin-3-ylmethoxy)ethanone;hydrochloride (PubChem CID 174189151) has the molecular formula C25H37ClF2N10O3 and a molecular weight of 599.09 g/mol. Its IUPAC name is 1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]piperazin-1-yl]-2-(piperidin-3-ylmethoxy)ethanone;hydrochloride.

Molecular Properties

• Compound Name: 1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]piperazin-1-yl]-2-(piperidin-3-ylmethoxy)ethanone;hydrochloride
• PubChem CID: 174189151
• Molecular Formula: C25H37ClF2N10O3
• Molecular Weight: 599.09 g/mol
• Exact Mass: 598.27
• IUPAC Name: 1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]piperazin-1-yl]-2-(piperidin-3-ylmethoxy)ethanone;hydrochloride
• SMILES: CC1COCCN1c1nc(-c2cnc(N)nc2C(F)F)nc(N2CCN(C(=O)COCC3CCCNC3)CC2)n1.Cl
• InChI: InChI=1S/C25H36F2N10O3.ClH/c1-16-13-39-10-9-37(16)25-33-22(18-12-30-23(28)31-20(18)21(26)27)32-24(34-25)36-7-5-35(6-8-36)19(38)15-40-14-17-3-2-4-29-11-17;/h12,16-17,21,29H,2-11,13-15H2,1H3,(H2,28,30,31);1H
• InChIKey: TYBISHPQDRKZHK-UHFFFAOYSA-N
• XLogP: 1.16
• TPSA: 147.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.09
LogP ≤ 5	1.16
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-(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]piperazin-1-yl]-2-(piperidin-3-ylmethoxy)ethanone;hydrochloride?

The IUPAC name of 1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]piperazin-1-yl]-2-(piperidin-3-ylmethoxy)ethanone;hydrochloride (CID 174189151) is 1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]piperazin-1-yl]-2-(piperidin-3-ylmethoxy)ethanone;hydrochloride.

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

The canonical SMILES for 1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]piperazin-1-yl]-2-(piperidin-3-ylmethoxy)ethanone;hydrochloride is CC1COCCN1c1nc(-c2cnc(N)nc2C(F)F)nc(N2CCN(C(=O)COCC3CCCNC3)CC2)n1.Cl.

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

The InChIKey is TYBISHPQDRKZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36F2N10O3.ClH/c1-16-13-39-10-9-37(16)25-33-22(18-12-30-23(28)31-20(18)21(26)27)32-24(34-25)36-7-5-35(6-8-36)19(38)15-40-14-17-3-2-4-29-11-17;/h12,16-17,21,29H,2-11,13-15H2,1H3,(H2,28,30,31);1H.

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

1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]piperazin-1-yl]-2-(piperidin-3-ylmethoxy)ethanone;hydrochloride has a molecular weight of 599.09 g/mol, XLogP of 1.16, 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-(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]piperazin-1-yl]-2-(piperidin-3-ylmethoxy)ethanone;hydrochloride is sourced from PubChem (CID 174189151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).