[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]-morpholin-4-ylmethanone

C22H28F3N7O4 — CID 126482946

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]-morpholin-4-ylmethanone

[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]-morpholin-4-ylmethanone (PubChem CID 126482946) has the molecular formula C22H28F3N7O4 and a molecular weight of 511.51 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]-morpholin-4-ylmethanone.

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]-morpholin-4-ylmethanone
• PubChem CID: 126482946
• Molecular Formula: C22H28F3N7O4
• Molecular Weight: 511.51 g/mol
• Exact Mass: 511.22
• 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]-morpholin-4-ylmethanone
• SMILES: COC1=NCN(N2CCc3ncnc(OC4CCN(C(=O)N5CCOCC5)C4)c3C2)C=C1C(F)(F)F
• InChI: InChI=1S/C22H28F3N7O4/c1-34-20-17(22(23,24)25)12-32(14-28-20)31-5-3-18-16(11-31)19(27-13-26-18)36-15-2-4-30(10-15)21(33)29-6-8-35-9-7-29/h12-13,15H,2-11,14H2,1H3
• InChIKey: DYFJNKQURPSHIN-UHFFFAOYSA-N
• XLogP: 1.42
• TPSA: 95.86 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.51
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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]-morpholin-4-ylmethanone?

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]-morpholin-4-ylmethanone (CID 126482946) 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]-morpholin-4-ylmethanone.

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]-morpholin-4-ylmethanone?

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]-morpholin-4-ylmethanone is COC1=NCN(N2CCc3ncnc(OC4CCN(C(=O)N5CCOCC5)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]-morpholin-4-ylmethanone?

The InChIKey is DYFJNKQURPSHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N7O4/c1-34-20-17(22(23,24)25)12-32(14-28-20)31-5-3-18-16(11-31)19(27-13-26-18)36-15-2-4-30(10-15)21(33)29-6-8-35-9-7-29/h12-13,15H,2-11,14H2,1H3.

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]-morpholin-4-ylmethanone?

[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]-morpholin-4-ylmethanone has a molecular weight of 511.51 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 9 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]-morpholin-4-ylmethanone is sourced from PubChem (CID 126482946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).