1-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-9-(2-methanimidoylpyrimidin-5-yl)-3,4-dihydropyrimido[5,4-c][1,5]naphthyridin-2-one

C23H25N9O2 — CID 121306652

IUPAC1-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-9-(2-methanimidoylpyrimidin-5-yl)-3,4-dihydropyrimido[5,4-c][1,5]naphthyridin-2-one
SMILES[H]/N=C/c1ncc(-c2ccc3ncc4c(c3n2)N(C2CCN(C(=O)[C@H](C)N)CC2)C(=O)NC4)cn1
InChIInChI=1S/C23H25N9O2/c1-13(25)22(33)31-6-4-16(5-7-31)32-21-15(12-29-23(32)34)11-26-18-3-2-17(30-20(18)21)14-9-27-19(8-24)28-10-14/h2-3,8-11,13,16,24H,4-7,12,25H2,1H3,(H,29,34)/b24-8+/t13-/m0/s1
InChIKeyDMIALFGJOWKNSN-NEQVQZIISA-N
MW459.51 g/mol
LogP1.45
Rot. Bonds4

About 1-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-9-(2-methanimidoylpyrimidin-5-yl)-3,4-dihydropyrimido[5,4-c][1,5]naphthyridin-2-one

1-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-9-(2-methanimidoylpyrimidin-5-yl)-3,4-dihydropyrimido[5,4-c][1,5]naphthyridin-2-one (PubChem CID 121306652) has the molecular formula C23H25N9O2 and a molecular weight of 459.51 g/mol. Its IUPAC name is 1-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-9-(2-methanimidoylpyrimidin-5-yl)-3,4-dihydropyrimido[5,4-c][1,5]naphthyridin-2-one.

Molecular Properties

Compound Name1-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-9-(2-methanimidoylpyrimidin-5-yl)-3,4-dihydropyrimido[5,4-c][1,5]naphthyridin-2-one
PubChem CID121306652
Molecular FormulaC23H25N9O2
Molecular Weight459.51 g/mol
Exact Mass459.21
IUPAC Name1-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-9-(2-methanimidoylpyrimidin-5-yl)-3,4-dihydropyrimido[5,4-c][1,5]naphthyridin-2-one
SMILES[H]/N=C/c1ncc(-c2ccc3ncc4c(c3n2)N(C2CCN(C(=O)[C@H](C)N)CC2)C(=O)NC4)cn1
InChIInChI=1S/C23H25N9O2/c1-13(25)22(33)31-6-4-16(5-7-31)32-21-15(12-29-23(32)34)11-26-18-3-2-17(30-20(18)21)14-9-27-19(8-24)28-10-14/h2-3,8-11,13,16,24H,4-7,12,25H2,1H3,(H,29,34)/b24-8+/t13-/m0/s1
InChIKeyDMIALFGJOWKNSN-NEQVQZIISA-N
XLogP1.45
TPSA154.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

9-(6-amino-3-pyridinyl)-1-[1-(2-hydroxypropanoyl)piperidin-4-yl]-3-methyl-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one
CID 78117154
1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-9-(2-isocyanopyrimidin-5-yl)-3-methyl-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one
CID 123376274
9-(2-aminopyrimidin-5-yl)-1-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-4-methylidenepyrimido[5,4-c][1,5]naphthyridin-2-one
CID 90077782
1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-3-methyl-9-(1H-pyrazolo[3,4-b]pyridin-5-yl)-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one
CID 118151832
1-[1-(1,2-dihydroxyethyl)piperidin-4-yl]-3-methyl-9-(2-morpholin-4-ylpyrimidin-5-yl)-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one
CID 123973334
1-[1-(2-hydroxypropanoyl)piperidin-4-yl]-9-(2-methylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
CID 123949458
9-(2-aminopyrimidin-5-yl)-1-[1-(2-methylpropanimidoyl)piperidin-4-yl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
CID 129089218
1-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-9-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
CID 118329048
9-[6-(hydroxymethyl)-3-pyridinyl]-1-[1-(3-hydroxyprop-1-en-2-yl)piperidin-4-yl]-4-methylidenepyrimido[5,4-c][1,5]naphthyridin-2-one
CID 118242585
1-(1-acetylpiperidin-4-yl)-3-methyl-8-(1H-pyrazolo[3,4-b]pyridin-5-yl)imidazo[4,5-c][1,5]naphthyridin-2-one
CID 58379501
3-[1-(2-methylpropanoyl)piperidin-4-yl]imidazolidine-2,4-dione
CID 121160396
9-[6-(hydroxymethyl)-3-pyridinyl]-1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
CID 90077663

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-9-(2-methanimidoylpyrimidin-5-yl)-3,4-dihydropyrimido[5,4-c][1,5]naphthyridin-2-one?
The IUPAC name of 1-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-9-(2-methanimidoylpyrimidin-5-yl)-3,4-dihydropyrimido[5,4-c][1,5]naphthyridin-2-one (CID 121306652) is 1-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-9-(2-methanimidoylpyrimidin-5-yl)-3,4-dihydropyrimido[5,4-c][1,5]naphthyridin-2-one.
What is the SMILES notation for 1-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-9-(2-methanimidoylpyrimidin-5-yl)-3,4-dihydropyrimido[5,4-c][1,5]naphthyridin-2-one?
The canonical SMILES for 1-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-9-(2-methanimidoylpyrimidin-5-yl)-3,4-dihydropyrimido[5,4-c][1,5]naphthyridin-2-one is [H]/N=C/c1ncc(-c2ccc3ncc4c(c3n2)N(C2CCN(C(=O)[C@H](C)N)CC2)C(=O)NC4)cn1.
What is the InChIKey of 1-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-9-(2-methanimidoylpyrimidin-5-yl)-3,4-dihydropyrimido[5,4-c][1,5]naphthyridin-2-one?
The InChIKey is DMIALFGJOWKNSN-NEQVQZIISA-N. The full InChI is InChI=1S/C23H25N9O2/c1-13(25)22(33)31-6-4-16(5-7-31)32-21-15(12-29-23(32)34)11-26-18-3-2-17(30-20(18)21)14-9-27-19(8-24)28-10-14/h2-3,8-11,13,16,24H,4-7,12,25H2,1H3,(H,29,34)/b24-8+/t13-/m0/s1.
What are the key properties of 1-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-9-(2-methanimidoylpyrimidin-5-yl)-3,4-dihydropyrimido[5,4-c][1,5]naphthyridin-2-one?
1-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-9-(2-methanimidoylpyrimidin-5-yl)-3,4-dihydropyrimido[5,4-c][1,5]naphthyridin-2-one has a molecular weight of 459.51 g/mol, XLogP of 1.45, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-9-(2-methanimidoylpyrimidin-5-yl)-3,4-dihydropyrimido[5,4-c][1,5]naphthyridin-2-one is sourced from PubChem (CID 121306652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).