[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(quinoxaline-2-carboximidoyl)piperidin-1-yl]methanone

C25H30N8O — CID 89080320

IUPAC[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(quinoxaline-2-carboximidoyl)piperidin-1-yl]methanone
SMILES[H]/N=C(/c1cnc2ccccc2n1)C1CCN(C(=O)C2CCN(Cc3cnc(N)nc3)CC2)CC1
InChIInChI=1S/C25H30N8O/c26-23(22-15-28-20-3-1-2-4-21(20)31-22)18-7-11-33(12-8-18)24(34)19-5-9-32(10-6-19)16-17-13-29-25(27)30-14-17/h1-4,13-15,18-19,26H,5-12,16H2,(H2,27,29,30)/b26-23+
InChIKeyGHLDFLOPTWBGNY-WNAAXNPUSA-N
MW458.57 g/mol
LogP2.52
Rot. Bonds5

About [1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(quinoxaline-2-carboximidoyl)piperidin-1-yl]methanone

[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(quinoxaline-2-carboximidoyl)piperidin-1-yl]methanone (PubChem CID 89080320) has the molecular formula C25H30N8O and a molecular weight of 458.57 g/mol. Its IUPAC name is [1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(quinoxaline-2-carboximidoyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(quinoxaline-2-carboximidoyl)piperidin-1-yl]methanone
PubChem CID89080320
Molecular FormulaC25H30N8O
Molecular Weight458.57 g/mol
Exact Mass458.25
IUPAC Name[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(quinoxaline-2-carboximidoyl)piperidin-1-yl]methanone
SMILES[H]/N=C(/c1cnc2ccccc2n1)C1CCN(C(=O)C2CCN(Cc3cnc(N)nc3)CC2)CC1
InChIInChI=1S/C25H30N8O/c26-23(22-15-28-20-3-1-2-4-21(20)31-22)18-7-11-33(12-8-18)24(34)19-5-9-32(10-6-19)16-17-13-29-25(27)30-14-17/h1-4,13-15,18-19,26H,5-12,16H2,(H2,27,29,30)/b26-23+
InChIKeyGHLDFLOPTWBGNY-WNAAXNPUSA-N
XLogP2.52
TPSA124.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-[1-[1-[(2-aminopyrimidin-5-yl)methyl]piperidine-4-carbonyl]piperidine-4-carboximidoyl]-1H-pyridin-2-one
CID 89080147
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CID 21050175
[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(3-methylpyridine-2-carboximidoyl)piperidin-1-yl]methanone
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[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(2-ethyl-5-fluorobenzimidazol-1-yl)piperidin-1-yl]methanone
CID 21050139
[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-hydroxy-4-[(E)-N-methoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone
CID 21306829
[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(2-butan-2-ylsulfanyl-5-methylbenzimidazol-1-yl)piperidin-1-yl]methanone
CID 71068412
[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[3-(methoxyamino)spiro[indene-1,4'-piperidine]-1'-yl]methanone
CID 123886369
[1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 70780530
N-[1-(cyclohexanecarbonyl)piperidin-4-yl]quinoxaline-2-carboxamide
CID 47031610
[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)piperidin-1-yl]methanone
CID 44816346
(4-aminopiperidin-1-yl)-quinoxalin-2-ylmethanone
CID 103629630
[4-[(2-aminopyrimidin-5-yl)methyl]piperazin-1-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone
CID 21050263

Frequently Asked Questions

What is the IUPAC name of [1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(quinoxaline-2-carboximidoyl)piperidin-1-yl]methanone?
The IUPAC name of [1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(quinoxaline-2-carboximidoyl)piperidin-1-yl]methanone (CID 89080320) is [1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(quinoxaline-2-carboximidoyl)piperidin-1-yl]methanone.
What is the SMILES notation for [1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(quinoxaline-2-carboximidoyl)piperidin-1-yl]methanone?
The canonical SMILES for [1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(quinoxaline-2-carboximidoyl)piperidin-1-yl]methanone is [H]/N=C(/c1cnc2ccccc2n1)C1CCN(C(=O)C2CCN(Cc3cnc(N)nc3)CC2)CC1.
What is the InChIKey of [1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(quinoxaline-2-carboximidoyl)piperidin-1-yl]methanone?
The InChIKey is GHLDFLOPTWBGNY-WNAAXNPUSA-N. The full InChI is InChI=1S/C25H30N8O/c26-23(22-15-28-20-3-1-2-4-21(20)31-22)18-7-11-33(12-8-18)24(34)19-5-9-32(10-6-19)16-17-13-29-25(27)30-14-17/h1-4,13-15,18-19,26H,5-12,16H2,(H2,27,29,30)/b26-23+.
What are the key properties of [1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(quinoxaline-2-carboximidoyl)piperidin-1-yl]methanone?
[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(quinoxaline-2-carboximidoyl)piperidin-1-yl]methanone has a molecular weight of 458.57 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(quinoxaline-2-carboximidoyl)piperidin-1-yl]methanone is sourced from PubChem (CID 89080320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).