[4-fluoro-1-[(2-hydrazinylpyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(2-methylsulfanylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone

C23H30FN9OS — CID 71178145

IUPAC[4-fluoro-1-[(2-hydrazinylpyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(2-methylsulfanylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone
SMILESCSc1nc2cccnc2n1C1CCN(C(=O)C2(F)CCN(Cc3cnc(NN)nc3)CC2)CC1
InChIInChI=1S/C23H30FN9OS/c1-35-22-29-18-3-2-8-26-19(18)33(22)17-4-9-32(10-5-17)20(34)23(24)6-11-31(12-7-23)15-16-13-27-21(30-25)28-14-16/h2-3,8,13-14,17H,4-7,9-12,15,25H2,1H3,(H,27,28,30)
InChIKeyYSEUOXLWYLHVIF-UHFFFAOYSA-N
MW499.62 g/mol
LogP2.40
Rot. Bonds6

About [4-fluoro-1-[(2-hydrazinylpyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(2-methylsulfanylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone

[4-fluoro-1-[(2-hydrazinylpyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(2-methylsulfanylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone (PubChem CID 71178145) has the molecular formula C23H30FN9OS and a molecular weight of 499.62 g/mol. Its IUPAC name is [4-fluoro-1-[(2-hydrazinylpyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(2-methylsulfanylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-fluoro-1-[(2-hydrazinylpyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(2-methylsulfanylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone
PubChem CID71178145
Molecular FormulaC23H30FN9OS
Molecular Weight499.62 g/mol
Exact Mass499.23
IUPAC Name[4-fluoro-1-[(2-hydrazinylpyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(2-methylsulfanylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone
SMILESCSc1nc2cccnc2n1C1CCN(C(=O)C2(F)CCN(Cc3cnc(NN)nc3)CC2)CC1
InChIInChI=1S/C23H30FN9OS/c1-35-22-29-18-3-2-8-26-19(18)33(22)17-4-9-32(10-5-17)20(34)23(24)6-11-31(12-7-23)15-16-13-27-21(30-25)28-14-16/h2-3,8,13-14,17H,4-7,9-12,15,25H2,1H3,(H,27,28,30)
InChIKeyYSEUOXLWYLHVIF-UHFFFAOYSA-N
XLogP2.40
TPSA118.09 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.62
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [4-fluoro-1-[(2-hydrazinylpyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(2-methylsulfanylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone with MolForge

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Related Compounds

[1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-(2-methylsulfanylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone
CID 10288925
[1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-[2-(1-hydroxypyridin-1-ium-2-yl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]methanone
CID 159688847
[4-fluoro-1-(pyridin-3-ylmethyl)piperidin-4-yl]-[4-[2-[(Z)-pent-2-enyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]methanone
CID 143495479
[1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]methanone
CID 21050128
[1-[[5-(aminomethyl)furan-2-yl]methyl]-4-fluoropiperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone
CID 21050204
tert-butyl N-[4-[[4-fluoro-4-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-6-methyl-2-pyridinyl]carbamate
CID 71017036
[4-fluoro-1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone
CID 21050389
[1-[(2-aminopyrimidin-5-yl)methyl]-4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone
CID 142821048
[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(2-ethylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone
CID 21050175
[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
[1-[(5-aminopyrazin-2-yl)methyl]-4-fluoropiperidin-4-yl]-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]methanone
CID 21050205
[1-[(2-aminopyrimidin-1-ium-5-yl)methyl]piperidin-4-yl]-[4-(2-ethoxyimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone
CID 163531441

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-1-[(2-hydrazinylpyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(2-methylsulfanylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone?
The IUPAC name of [4-fluoro-1-[(2-hydrazinylpyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(2-methylsulfanylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone (CID 71178145) is [4-fluoro-1-[(2-hydrazinylpyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(2-methylsulfanylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [4-fluoro-1-[(2-hydrazinylpyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(2-methylsulfanylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for [4-fluoro-1-[(2-hydrazinylpyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(2-methylsulfanylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone is CSc1nc2cccnc2n1C1CCN(C(=O)C2(F)CCN(Cc3cnc(NN)nc3)CC2)CC1.
What is the InChIKey of [4-fluoro-1-[(2-hydrazinylpyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(2-methylsulfanylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone?
The InChIKey is YSEUOXLWYLHVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN9OS/c1-35-22-29-18-3-2-8-26-19(18)33(22)17-4-9-32(10-5-17)20(34)23(24)6-11-31(12-7-23)15-16-13-27-21(30-25)28-14-16/h2-3,8,13-14,17H,4-7,9-12,15,25H2,1H3,(H,27,28,30).
What are the key properties of [4-fluoro-1-[(2-hydrazinylpyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(2-methylsulfanylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone?
[4-fluoro-1-[(2-hydrazinylpyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(2-methylsulfanylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone has a molecular weight of 499.62 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-1-[(2-hydrazinylpyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(2-methylsulfanylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 71178145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).