4-[[3-[2-(6-amino-3-pyridinyl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one

C32H29FN8O3 — CID 155555707

About 4-[[3-[2-(6-amino-3-pyridinyl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one

4-[[3-[2-(6-amino-3-pyridinyl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (PubChem CID 155555707) has the molecular formula C32H29FN8O3 and a molecular weight of 592.64 g/mol. Its IUPAC name is 4-[[3-[2-(6-amino-3-pyridinyl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

• Compound Name: 4-[[3-[2-(6-amino-3-pyridinyl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
• PubChem CID: 155555707
• Molecular Formula: C32H29FN8O3
• Molecular Weight: 592.64 g/mol
• Exact Mass: 592.23
• IUPAC Name: 4-[[3-[2-(6-amino-3-pyridinyl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
• SMILES: Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCN(C(=O)c2cc(Cc4n[nH]c(=O)c5ccccc45)ccc2F)C3)cn1
• InChI: InChI=1S/C32H29FN8O3/c33-25-7-5-19(16-26-21-3-1-2-4-22(21)31(42)39-38-26)15-24(25)32(43)41-10-9-23-27(18-41)36-29(20-6-8-28(34)35-17-20)37-30(23)40-11-13-44-14-12-40/h1-8,15,17H,9-14,16,18H2,(H2,34,35)(H,39,42)
• InChIKey: JZCAEMQAGFOICW-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 143.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.64
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-(6-amino-3-pyridinyl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?

The IUPAC name of 4-[[3-[2-(6-amino-3-pyridinyl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (CID 155555707) is 4-[[3-[2-(6-amino-3-pyridinyl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one.

What is the SMILES notation for 4-[[3-[2-(6-amino-3-pyridinyl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?

The canonical SMILES for 4-[[3-[2-(6-amino-3-pyridinyl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one is Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCN(C(=O)c2cc(Cc4n[nH]c(=O)c5ccccc45)ccc2F)C3)cn1.

What is the InChIKey of 4-[[3-[2-(6-amino-3-pyridinyl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?

The InChIKey is JZCAEMQAGFOICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN8O3/c33-25-7-5-19(16-26-21-3-1-2-4-22(21)31(42)39-38-26)15-24(25)32(43)41-10-9-23-27(18-41)36-29(20-6-8-28(34)35-17-20)37-30(23)40-11-13-44-14-12-40/h1-8,15,17H,9-14,16,18H2,(H2,34,35)(H,39,42).

What are the key properties of 4-[[3-[2-(6-amino-3-pyridinyl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?

4-[[3-[2-(6-amino-3-pyridinyl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 592.64 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[2-(6-amino-3-pyridinyl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 155555707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).