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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[[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
SMILESNc1ncc(-c2nc3c(c(N4CCOCC4)n2)CCN(C(=O)c2cc(Cc4n[nH]c(=O)c5ccccc45)ccc2F)C3)cn1
InChIInChI=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)
InChIKeyCRTCKATZPLYUCW-UHFFFAOYSA-N
MW593.62 g/mol
LogP2.52
Rot. Bonds5

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 Name4-[[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 CID155513410
Molecular FormulaC31H28FN9O3
Molecular Weight593.62 g/mol
Exact Mass593.23
IUPAC Name4-[[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
SMILESNc1ncc(-c2nc3c(c(N4CCOCC4)n2)CCN(C(=O)c2cc(Cc4n[nH]c(=O)c5ccccc45)ccc2F)C3)cn1
InChIInChI=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)
InChIKeyCRTCKATZPLYUCW-UHFFFAOYSA-N
XLogP2.52
TPSA156.11 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.62
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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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).

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