[1-[4-(2-cyanopropan-2-yl)phenyl]-9-(6-morpholin-4-yl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate

C30H28N7O7P — CID 86303583

IUPAC[1-[4-(2-cyanopropan-2-yl)phenyl]-9-(6-morpholin-4-yl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate
SMILESCC(C)(C#N)c1ccc(-n2c(=O)n(COP(=O)(O)O)c(=O)c3cnc4ccc(-c5ccc(N6CCOCC6)nc5)nc4c32)cc1
InChIInChI=1S/C30H28N7O7P/c1-30(2,17-31)20-4-6-21(7-5-20)37-27-22(28(38)36(29(37)39)18-44-45(40,41)42)16-32-24-9-8-23(34-26(24)27)19-3-10-25(33-15-19)35-11-13-43-14-12-35/h3-10,15-16H,11-14,18H2,1-2H3,(H2,40,41,42)
InChIKeyHZYBVKPBCFTPNP-UHFFFAOYSA-N
MW629.57 g/mol
LogP2.86
Rot. Bonds7

About [1-[4-(2-cyanopropan-2-yl)phenyl]-9-(6-morpholin-4-yl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate

[1-[4-(2-cyanopropan-2-yl)phenyl]-9-(6-morpholin-4-yl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate (PubChem CID 86303583) has the molecular formula C30H28N7O7P and a molecular weight of 629.57 g/mol. Its IUPAC name is [1-[4-(2-cyanopropan-2-yl)phenyl]-9-(6-morpholin-4-yl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[1-[4-(2-cyanopropan-2-yl)phenyl]-9-(6-morpholin-4-yl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate
PubChem CID86303583
Molecular FormulaC30H28N7O7P
Molecular Weight629.57 g/mol
Exact Mass629.18
IUPAC Name[1-[4-(2-cyanopropan-2-yl)phenyl]-9-(6-morpholin-4-yl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate
SMILESCC(C)(C#N)c1ccc(-n2c(=O)n(COP(=O)(O)O)c(=O)c3cnc4ccc(-c5ccc(N6CCOCC6)nc5)nc4c32)cc1
InChIInChI=1S/C30H28N7O7P/c1-30(2,17-31)20-4-6-21(7-5-20)37-27-22(28(38)36(29(37)39)18-44-45(40,41)42)16-32-24-9-8-23(34-26(24)27)19-3-10-25(33-15-19)35-11-13-43-14-12-35/h3-10,15-16H,11-14,18H2,1-2H3,(H2,40,41,42)
InChIKeyHZYBVKPBCFTPNP-UHFFFAOYSA-N
XLogP2.86
TPSA185.69 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.57
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

[1-[4-(2-cyanopropan-2-yl)phenyl]-9-(6-cyano-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate
CID 86303429
[1-[4-(2-cyanopropan-2-yl)phenyl]-9-(1-methylpyrazol-4-yl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate
CID 86304195
disodium;[1-[4-(2-cyanopropan-2-yl)phenyl]-9-(6-methylsulfanyl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate
CID 86303432
2-methyl-2-[4-[9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile
CID 90077575
[9-(6-amino-3-pyridinyl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate
CID 78425905
2-[4-[2,4-dioxo-9-(2-piperazin-1-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile
CID 129089263
2-methyl-2-[4-[2-(2-methylpyrimidin-5-yl)-9-oxopyrido[3,2-c][1,5]naphthyridin-10-yl]phenyl]propanenitrile
CID 135267467
5-[10-[4-(2-cyanopropan-2-yl)phenyl]-9-oxopyrido[3,2-h][1,5]naphthyridin-2-yl]pyridine-2-carbonitrile
CID 71112980
2-methyl-2-[4-(3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c][1,5]naphthyridin-1-yl)phenyl]propanenitrile
CID 45254588
2-methyl-2-[4-[3-methyl-8-[6-(2-methyl-1,5-dihydropyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile
CID 90182384
disodium;[9-(6-methyl-3-pyridinyl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate
CID 86304665
disodium;[9-(2-acetamidopyrimidin-5-yl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate
CID 86305183

Frequently Asked Questions

What is the IUPAC name of [1-[4-(2-cyanopropan-2-yl)phenyl]-9-(6-morpholin-4-yl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate?
The IUPAC name of [1-[4-(2-cyanopropan-2-yl)phenyl]-9-(6-morpholin-4-yl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate (CID 86303583) is [1-[4-(2-cyanopropan-2-yl)phenyl]-9-(6-morpholin-4-yl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [1-[4-(2-cyanopropan-2-yl)phenyl]-9-(6-morpholin-4-yl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate?
The canonical SMILES for [1-[4-(2-cyanopropan-2-yl)phenyl]-9-(6-morpholin-4-yl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate is CC(C)(C#N)c1ccc(-n2c(=O)n(COP(=O)(O)O)c(=O)c3cnc4ccc(-c5ccc(N6CCOCC6)nc5)nc4c32)cc1.
What is the InChIKey of [1-[4-(2-cyanopropan-2-yl)phenyl]-9-(6-morpholin-4-yl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate?
The InChIKey is HZYBVKPBCFTPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N7O7P/c1-30(2,17-31)20-4-6-21(7-5-20)37-27-22(28(38)36(29(37)39)18-44-45(40,41)42)16-32-24-9-8-23(34-26(24)27)19-3-10-25(33-15-19)35-11-13-43-14-12-35/h3-10,15-16H,11-14,18H2,1-2H3,(H2,40,41,42).
What are the key properties of [1-[4-(2-cyanopropan-2-yl)phenyl]-9-(6-morpholin-4-yl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate?
[1-[4-(2-cyanopropan-2-yl)phenyl]-9-(6-morpholin-4-yl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate has a molecular weight of 629.57 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(2-cyanopropan-2-yl)phenyl]-9-(6-morpholin-4-yl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 86303583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).