N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methylpyrido[2,3-d]pyrimidin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide;N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrido[2,3-d]pyrimidin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide

C45H46F6N12O7 — CID 87952675

About N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methylpyrido[2,3-d]pyrimidin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide;N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrido[2,3-d]pyrimidin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide

N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methylpyrido[2,3-d]pyrimidin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide;N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrido[2,3-d]pyrimidin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide (PubChem CID 87952675) has the molecular formula C45H46F6N12O7 and a molecular weight of 980.93 g/mol. Its IUPAC name is N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methylpyrido[2,3-d]pyrimidin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide;N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrido[2,3-d]pyrimidin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide.

Molecular Properties

• Compound Name: N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methylpyrido[2,3-d]pyrimidin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide;N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrido[2,3-d]pyrimidin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide
• PubChem CID: 87952675
• Molecular Formula: C45H46F6N12O7
• Molecular Weight: 980.93 g/mol
• Exact Mass: 980.35
• IUPAC Name: N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methylpyrido[2,3-d]pyrimidin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide;N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrido[2,3-d]pyrimidin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide
• SMILES: Cc1nc(N2CC3CC2CN3)nc2ncc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12.Cc1nc(N2CCN(CCO)CC2)nc2ncc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
• InChI: InChI=1S/C23H25F3N6O4.C22H21F3N6O3/c1-15-19-12-16(29-20(34)14-35-17-2-4-18(5-3-17)36-23(24,25)26)13-27-21(19)30-22(28-15)32-8-6-31(7-9-32)10-11-33;1-12-18-7-13(8-27-20(18)30-21(28-12)31-10-14-6-15(31)9-26-14)29-19(32)11-33-16-2-4-17(5-3-16)34-22(23,24)25/h2-5,12-13,33H,6-11,14H2,1H3,(H,29,34);2-5,7-8,14-15,26H,6,9-11H2,1H3,(H,29,32)
• InChIKey: IASBUDIIJUJZJQ-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 214.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	980.93
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methylpyrido[2,3-d]pyrimidin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide;N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrido[2,3-d]pyrimidin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide?

The IUPAC name of N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methylpyrido[2,3-d]pyrimidin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide;N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrido[2,3-d]pyrimidin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide (CID 87952675) is N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methylpyrido[2,3-d]pyrimidin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide;N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrido[2,3-d]pyrimidin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide.

What is the SMILES notation for N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methylpyrido[2,3-d]pyrimidin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide;N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrido[2,3-d]pyrimidin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide?

The canonical SMILES for N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methylpyrido[2,3-d]pyrimidin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide;N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrido[2,3-d]pyrimidin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide is Cc1nc(N2CC3CC2CN3)nc2ncc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12.Cc1nc(N2CCN(CCO)CC2)nc2ncc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12.

What is the InChIKey of N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methylpyrido[2,3-d]pyrimidin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide;N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrido[2,3-d]pyrimidin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide?

The InChIKey is IASBUDIIJUJZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N6O4.C22H21F3N6O3/c1-15-19-12-16(29-20(34)14-35-17-2-4-18(5-3-17)36-23(24,25)26)13-27-21(19)30-22(28-15)32-8-6-31(7-9-32)10-11-33;1-12-18-7-13(8-27-20(18)30-21(28-12)31-10-14-6-15(31)9-26-14)29-19(32)11-33-16-2-4-17(5-3-16)34-22(23,24)25/h2-5,12-13,33H,6-11,14H2,1H3,(H,29,34);2-5,7-8,14-15,26H,6,9-11H2,1H3,(H,29,32).

What are the key properties of N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methylpyrido[2,3-d]pyrimidin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide;N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrido[2,3-d]pyrimidin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide?

N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methylpyrido[2,3-d]pyrimidin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide;N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrido[2,3-d]pyrimidin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide has a molecular weight of 980.93 g/mol, XLogP of 5.16, 14 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methylpyrido[2,3-d]pyrimidin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide;N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrido[2,3-d]pyrimidin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide is sourced from PubChem (CID 87952675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).