[1-[(2-aminopyrimidin-1-ium-5-yl)methyl]piperidin-4-yl]-[4-(2-ethoxyimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone

C24H33N8O2+ — CID 163531441

IUPAC[1-[(2-aminopyrimidin-1-ium-5-yl)methyl]piperidin-4-yl]-[4-(2-ethoxyimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone
SMILESCCOc1nc2cccnc2n1C1CCN(C(=O)C2CCN(Cc3cnc(N)[nH+]c3)CC2)CC1
InChIInChI=1S/C24H32N8O2/c1-2-34-24-29-20-4-3-9-26-21(20)32(24)19-7-12-31(13-8-19)22(33)18-5-10-30(11-6-18)16-17-14-27-23(25)28-15-17/h3-4,9,14-15,18-19H,2,5-8,10-13,16H2,1H3,(H2,25,27,28)/p+1
InChIKeyDTIJOOAEECXADF-UHFFFAOYSA-O
MW465.58 g/mol
LogP1.70
Rot. Bonds6

About [1-[(2-aminopyrimidin-1-ium-5-yl)methyl]piperidin-4-yl]-[4-(2-ethoxyimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone

[1-[(2-aminopyrimidin-1-ium-5-yl)methyl]piperidin-4-yl]-[4-(2-ethoxyimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone (PubChem CID 163531441) has the molecular formula C24H33N8O2+ and a molecular weight of 465.58 g/mol. Its IUPAC name is [1-[(2-aminopyrimidin-1-ium-5-yl)methyl]piperidin-4-yl]-[4-(2-ethoxyimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-[(2-aminopyrimidin-1-ium-5-yl)methyl]piperidin-4-yl]-[4-(2-ethoxyimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone
PubChem CID163531441
Molecular FormulaC24H33N8O2+
Molecular Weight465.58 g/mol
Exact Mass465.27
IUPAC Name[1-[(2-aminopyrimidin-1-ium-5-yl)methyl]piperidin-4-yl]-[4-(2-ethoxyimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone
SMILESCCOc1nc2cccnc2n1C1CCN(C(=O)C2CCN(Cc3cnc(N)[nH+]c3)CC2)CC1
InChIInChI=1S/C24H32N8O2/c1-2-34-24-29-20-4-3-9-26-21(20)32(24)19-7-12-31(13-8-19)22(33)18-5-10-30(11-6-18)16-17-14-27-23(25)28-15-17/h3-4,9,14-15,18-19H,2,5-8,10-13,16H2,1H3,(H2,25,27,28)/p+1
InChIKeyDTIJOOAEECXADF-UHFFFAOYSA-O
XLogP1.70
TPSA116.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(2-ethylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone
CID 21050175
ethyl 4-(2-methoxyimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate
CID 21050440
[4-[2-(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methanone
CID 89245233
[1-(furan-2-ylmethyl)piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone
CID 21050183
[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
cyclobutyl-[4-(2-propan-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone
CID 42431837
ethyl 2-[[(3R)-3-(2-methylimidazo[4,5-b]pyridin-3-yl)pyrrolidine-1-carbonyl]amino]acetate
CID 95108474
tert-butyl N-[4-[[4-[4-[2-(3,4-difluorophenyl)imidazo[4,5-b]pyridin-3-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate
CID 70885042
ethyl 4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate
CID 21050439
[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-[3-(5-aminopyrrol-1-ium-3-yl)propyl]piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone
CID 163748655
ethyl 2-[[(3S)-3-(2-ethylimidazo[4,5-b]pyridin-3-yl)pyrrolidine-1-carbonyl]amino]acetate
CID 95108456

Frequently Asked Questions

What is the IUPAC name of [1-[(2-aminopyrimidin-1-ium-5-yl)methyl]piperidin-4-yl]-[4-(2-ethoxyimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone?
The IUPAC name of [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) is [1-[(2-aminopyrimidin-1-ium-5-yl)methyl]piperidin-4-yl]-[4-(2-ethoxyimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [1-[(2-aminopyrimidin-1-ium-5-yl)methyl]piperidin-4-yl]-[4-(2-ethoxyimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for [1-[(2-aminopyrimidin-1-ium-5-yl)methyl]piperidin-4-yl]-[4-(2-ethoxyimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone is CCOc1nc2cccnc2n1C1CCN(C(=O)C2CCN(Cc3cnc(N)[nH+]c3)CC2)CC1.
What is the InChIKey of [1-[(2-aminopyrimidin-1-ium-5-yl)methyl]piperidin-4-yl]-[4-(2-ethoxyimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone?
The InChIKey is DTIJOOAEECXADF-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H32N8O2/c1-2-34-24-29-20-4-3-9-26-21(20)32(24)19-7-12-31(13-8-19)22(33)18-5-10-30(11-6-18)16-17-14-27-23(25)28-15-17/h3-4,9,14-15,18-19H,2,5-8,10-13,16H2,1H3,(H2,25,27,28)/p+1.
What are the key properties of [1-[(2-aminopyrimidin-1-ium-5-yl)methyl]piperidin-4-yl]-[4-(2-ethoxyimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone?
[1-[(2-aminopyrimidin-1-ium-5-yl)methyl]piperidin-4-yl]-[4-(2-ethoxyimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone has a molecular weight of 465.58 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-aminopyrimidin-1-ium-5-yl)methyl]piperidin-4-yl]-[4-(2-ethoxyimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 163531441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).