2-[1-[7-[5-amino-3-methyl-2-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-5-methylpiperidin-3-yl]acetonitrile

C24H28F3N5O2 — CID 177158226

About 2-[1-[7-[5-amino-3-methyl-2-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-5-methylpiperidin-3-yl]acetonitrile

2-[1-[7-[5-amino-3-methyl-2-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-5-methylpiperidin-3-yl]acetonitrile (PubChem CID 177158226) has the molecular formula C24H28F3N5O2 and a molecular weight of 475.52 g/mol. Its IUPAC name is 2-[1-[7-[5-amino-3-methyl-2-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-5-methylpiperidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[1-[7-[5-amino-3-methyl-2-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-5-methylpiperidin-3-yl]acetonitrile
• PubChem CID: 177158226
• Molecular Formula: C24H28F3N5O2
• Molecular Weight: 475.52 g/mol
• Exact Mass: 475.22
• IUPAC Name: 2-[1-[7-[5-amino-3-methyl-2-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-5-methylpiperidin-3-yl]acetonitrile
• SMILES: COc1nc2c(c(N3CC(C)CC(CC#N)C3)n1)COC(c1cc(N)cc(C)c1C(F)(F)F)C2
• InChI: InChI=1S/C24H28F3N5O2/c1-13-6-15(4-5-28)11-32(10-13)22-18-12-34-20(9-19(18)30-23(31-22)33-3)17-8-16(29)7-14(2)21(17)24(25,26)27/h7-8,13,15,20H,4,6,9-12,29H2,1-3H3
• InChIKey: CJSNZPFVBRNYPQ-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 97.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.52
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[7-[5-amino-3-methyl-2-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-5-methylpiperidin-3-yl]acetonitrile?

The IUPAC name of 2-[1-[7-[5-amino-3-methyl-2-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-5-methylpiperidin-3-yl]acetonitrile (CID 177158226) is 2-[1-[7-[5-amino-3-methyl-2-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-5-methylpiperidin-3-yl]acetonitrile.

What is the SMILES notation for 2-[1-[7-[5-amino-3-methyl-2-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-5-methylpiperidin-3-yl]acetonitrile?

The canonical SMILES for 2-[1-[7-[5-amino-3-methyl-2-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-5-methylpiperidin-3-yl]acetonitrile is COc1nc2c(c(N3CC(C)CC(CC#N)C3)n1)COC(c1cc(N)cc(C)c1C(F)(F)F)C2.

What is the InChIKey of 2-[1-[7-[5-amino-3-methyl-2-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-5-methylpiperidin-3-yl]acetonitrile?

The InChIKey is CJSNZPFVBRNYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N5O2/c1-13-6-15(4-5-28)11-32(10-13)22-18-12-34-20(9-19(18)30-23(31-22)33-3)17-8-16(29)7-14(2)21(17)24(25,26)27/h7-8,13,15,20H,4,6,9-12,29H2,1-3H3.

What are the key properties of 2-[1-[7-[5-amino-3-methyl-2-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-5-methylpiperidin-3-yl]acetonitrile?

2-[1-[7-[5-amino-3-methyl-2-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-5-methylpiperidin-3-yl]acetonitrile has a molecular weight of 475.52 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[7-[5-amino-3-methyl-2-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-5-methylpiperidin-3-yl]acetonitrile is sourced from PubChem (CID 177158226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).