[3-[[6-[4-methoxy-5-(trifluoromethyl)-2H-pyrimidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone

C22H25F3N8O3 — CID 126483413

About [3-[[6-[4-methoxy-5-(trifluoromethyl)-2H-pyrimidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone

[3-[[6-[4-methoxy-5-(trifluoromethyl)-2H-pyrimidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone (PubChem CID 126483413) has the molecular formula C22H25F3N8O3 and a molecular weight of 506.49 g/mol. Its IUPAC name is [3-[[6-[4-methoxy-5-(trifluoromethyl)-2H-pyrimidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone.

Molecular Properties

• Compound Name: [3-[[6-[4-methoxy-5-(trifluoromethyl)-2H-pyrimidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone
• PubChem CID: 126483413
• Molecular Formula: C22H25F3N8O3
• Molecular Weight: 506.49 g/mol
• Exact Mass: 506.20
• IUPAC Name: [3-[[6-[4-methoxy-5-(trifluoromethyl)-2H-pyrimidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone
• SMILES: COC1=NCN(N2CCc3ncnc(OC4CCN(C(=O)c5ccnn5C)C4)c3C2)C=C1C(F)(F)F
• InChI: InChI=1S/C22H25F3N8O3/c1-30-18(3-6-29-30)21(34)31-7-4-14(9-31)36-19-15-10-32(8-5-17(15)26-12-27-19)33-11-16(22(23,24)25)20(35-2)28-13-33/h3,6,11-12,14H,4-5,7-10,13H2,1-2H3
• InChIKey: JMOHOJLGLMJHTI-UHFFFAOYSA-N
• XLogP: 1.54
• TPSA: 101.21 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.49
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [3-[[6-[4-methoxy-5-(trifluoromethyl)-2H-pyrimidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone?

The IUPAC name of [3-[[6-[4-methoxy-5-(trifluoromethyl)-2H-pyrimidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone (CID 126483413) is [3-[[6-[4-methoxy-5-(trifluoromethyl)-2H-pyrimidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone.

What is the SMILES notation for [3-[[6-[4-methoxy-5-(trifluoromethyl)-2H-pyrimidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone?

The canonical SMILES for [3-[[6-[4-methoxy-5-(trifluoromethyl)-2H-pyrimidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone is COC1=NCN(N2CCc3ncnc(OC4CCN(C(=O)c5ccnn5C)C4)c3C2)C=C1C(F)(F)F.

What is the InChIKey of [3-[[6-[4-methoxy-5-(trifluoromethyl)-2H-pyrimidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone?

The InChIKey is JMOHOJLGLMJHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N8O3/c1-30-18(3-6-29-30)21(34)31-7-4-14(9-31)36-19-15-10-32(8-5-17(15)26-12-27-19)33-11-16(22(23,24)25)20(35-2)28-13-33/h3,6,11-12,14H,4-5,7-10,13H2,1-2H3.

What are the key properties of [3-[[6-[4-methoxy-5-(trifluoromethyl)-2H-pyrimidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone?

[3-[[6-[4-methoxy-5-(trifluoromethyl)-2H-pyrimidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone has a molecular weight of 506.49 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[6-[4-methoxy-5-(trifluoromethyl)-2H-pyrimidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 126483413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).