2-[1-[[3-[5-(3-aminoprop-1-ynyl)pyrimidin-2-yl]-1H-imidazol-3-ium-5-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one

C24H25N8OS+ — CID 176873847

IUPAC2-[1-[[3-[5-(3-aminoprop-1-ynyl)pyrimidin-2-yl]-1H-imidazol-3-ium-5-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one
SMILESNCC#Cc1cnc(-[n+]2c[nH]c(CN3CCCC(c4nc(-c5cccs5)cc(=O)[nH]4)C3)c2)nc1
InChIInChI=1S/C24H24N8OS/c25-7-1-4-17-11-26-24(27-12-17)32-15-19(28-16-32)14-31-8-2-5-18(13-31)23-29-20(10-22(33)30-23)21-6-3-9-34-21/h3,6,9-12,15-16,18H,2,5,7-8,13-14,25H2,(H,29,30,33)/p+1
InChIKeyHWKSWKSPXXMZQW-UHFFFAOYSA-O
MW473.59 g/mol
LogP1.58
Rot. Bonds5

About 2-[1-[[3-[5-(3-aminoprop-1-ynyl)pyrimidin-2-yl]-1H-imidazol-3-ium-5-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one

2-[1-[[3-[5-(3-aminoprop-1-ynyl)pyrimidin-2-yl]-1H-imidazol-3-ium-5-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one (PubChem CID 176873847) has the molecular formula C24H25N8OS+ and a molecular weight of 473.59 g/mol. Its IUPAC name is 2-[1-[[3-[5-(3-aminoprop-1-ynyl)pyrimidin-2-yl]-1H-imidazol-3-ium-5-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[1-[[3-[5-(3-aminoprop-1-ynyl)pyrimidin-2-yl]-1H-imidazol-3-ium-5-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one
PubChem CID176873847
Molecular FormulaC24H25N8OS+
Molecular Weight473.59 g/mol
Exact Mass473.19
IUPAC Name2-[1-[[3-[5-(3-aminoprop-1-ynyl)pyrimidin-2-yl]-1H-imidazol-3-ium-5-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one
SMILESNCC#Cc1cnc(-[n+]2c[nH]c(CN3CCCC(c4nc(-c5cccs5)cc(=O)[nH]4)C3)c2)nc1
InChIInChI=1S/C24H24N8OS/c25-7-1-4-17-11-26-24(27-12-17)32-15-19(28-16-32)14-31-8-2-5-18(13-31)23-29-20(10-22(33)30-23)21-6-3-9-34-21/h3,6,9-12,15-16,18H,2,5,7-8,13-14,25H2,(H,29,30,33)/p+1
InChIKeyHWKSWKSPXXMZQW-UHFFFAOYSA-O
XLogP1.58
TPSA120.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.59
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[1-[[3-[5-(3-aminoprop-1-ynyl)pyrimidin-2-yl]-1H-imidazol-3-ium-5-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one with MolForge

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Related Compounds

2-[(3R)-1-[[2-(methylamino)pyrimidin-5-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one
CID 136869448
2-[1-[[1-[5-[(Z)-3-aminoprop-1-enyl]pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one;2-[1-[[1-[4-(3-aminoprop-1-ynyl)pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one;2-[1-[[1-(5-chloropyrimidin-2-yl)imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one
CID 158984464
2-[1-[[1-[5-[(E)-3-aminoprop-1-enyl]pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one
CID 155766574
2-[(3S)-1-(4-methylpyrimidine-5-carbonyl)piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one
CID 136735485
2-[1-(2-methoxypyridine-4-carbonyl)piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one
CID 136881541
2-[(3S)-1-(1H-pyrazole-5-carbonyl)piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one
CID 136681799
2-[(3S)-1-(1,5-dimethylpyrazole-4-carbonyl)piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one
CID 136735500
2-piperidin-1-ium-3-yl-4-thiophen-2-yl-1H-pyrimidin-6-one
CID 155929442
2-[(3R)-1-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one
CID 136891411
2-[1-(4-pyridin-4-ylbutanoyl)piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one
CID 136881534
2-[1-(2-ethoxypyridine-3-carbonyl)piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one
CID 136881533
2-[(3S)-1-(4-methylthiadiazole-5-carbonyl)piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one
CID 136850282

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[3-[5-(3-aminoprop-1-ynyl)pyrimidin-2-yl]-1H-imidazol-3-ium-5-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 2-[1-[[3-[5-(3-aminoprop-1-ynyl)pyrimidin-2-yl]-1H-imidazol-3-ium-5-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one (CID 176873847) is 2-[1-[[3-[5-(3-aminoprop-1-ynyl)pyrimidin-2-yl]-1H-imidazol-3-ium-5-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[1-[[3-[5-(3-aminoprop-1-ynyl)pyrimidin-2-yl]-1H-imidazol-3-ium-5-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[1-[[3-[5-(3-aminoprop-1-ynyl)pyrimidin-2-yl]-1H-imidazol-3-ium-5-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one is NCC#Cc1cnc(-[n+]2c[nH]c(CN3CCCC(c4nc(-c5cccs5)cc(=O)[nH]4)C3)c2)nc1.
What is the InChIKey of 2-[1-[[3-[5-(3-aminoprop-1-ynyl)pyrimidin-2-yl]-1H-imidazol-3-ium-5-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one?
The InChIKey is HWKSWKSPXXMZQW-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H24N8OS/c25-7-1-4-17-11-26-24(27-12-17)32-15-19(28-16-32)14-31-8-2-5-18(13-31)23-29-20(10-22(33)30-23)21-6-3-9-34-21/h3,6,9-12,15-16,18H,2,5,7-8,13-14,25H2,(H,29,30,33)/p+1.
What are the key properties of 2-[1-[[3-[5-(3-aminoprop-1-ynyl)pyrimidin-2-yl]-1H-imidazol-3-ium-5-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one?
2-[1-[[3-[5-(3-aminoprop-1-ynyl)pyrimidin-2-yl]-1H-imidazol-3-ium-5-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one has a molecular weight of 473.59 g/mol, XLogP of 1.58, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[3-[5-(3-aminoprop-1-ynyl)pyrimidin-2-yl]-1H-imidazol-3-ium-5-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 176873847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).