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

C31H28FN9O3 — CID 155513410

About 4-[[3-[2-(2-aminopyrimidin-5-yl)-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-(2-aminopyrimidin-5-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (PubChem CID 155513410) has the molecular formula C31H28FN9O3 and a molecular weight of 593.62 g/mol. Its IUPAC name is 4-[[3-[2-(2-aminopyrimidin-5-yl)-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-(2-aminopyrimidin-5-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
• PubChem CID: 155513410
• Molecular Formula: C31H28FN9O3
• Molecular Weight: 593.62 g/mol
• Exact Mass: 593.23
• IUPAC Name: 4-[[3-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
• SMILES: Nc1ncc(-c2nc3c(c(N4CCOCC4)n2)CCN(C(=O)c2cc(Cc4n[nH]c(=O)c5ccccc45)ccc2F)C3)cn1
• InChI: InChI=1S/C31H28FN9O3/c32-24-6-5-18(14-25-20-3-1-2-4-21(20)29(42)39-38-25)13-23(24)30(43)41-8-7-22-26(17-41)36-27(19-15-34-31(33)35-16-19)37-28(22)40-9-11-44-12-10-40/h1-6,13,15-16H,7-12,14,17H2,(H,39,42)(H2,33,34,35)
• InChIKey: CRTCKATZPLYUCW-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 156.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.62
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-(2-aminopyrimidin-5-yl)-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-(2-aminopyrimidin-5-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (CID 155513410) is 4-[[3-[2-(2-aminopyrimidin-5-yl)-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-(2-aminopyrimidin-5-yl)-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-(2-aminopyrimidin-5-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one is Nc1ncc(-c2nc3c(c(N4CCOCC4)n2)CCN(C(=O)c2cc(Cc4n[nH]c(=O)c5ccccc45)ccc2F)C3)cn1.

What is the InChIKey of 4-[[3-[2-(2-aminopyrimidin-5-yl)-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 CRTCKATZPLYUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN9O3/c32-24-6-5-18(14-25-20-3-1-2-4-21(20)29(42)39-38-25)13-23(24)30(43)41-8-7-22-26(17-41)36-27(19-15-34-31(33)35-16-19)37-28(22)40-9-11-44-12-10-40/h1-6,13,15-16H,7-12,14,17H2,(H,39,42)(H2,33,34,35).

What are the key properties of 4-[[3-[2-(2-aminopyrimidin-5-yl)-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-(2-aminopyrimidin-5-yl)-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 593.62 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[2-(2-aminopyrimidin-5-yl)-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 155513410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).