2-[2-(3-aminopropyl)-5-methoxyphenyl]sulfanyl-1-pent-4-ynylimidazo[4,5-c]pyridin-4-amine

C21H25N5OS — CID 89243854

IUPAC2-[2-(3-aminopropyl)-5-methoxyphenyl]sulfanyl-1-pent-4-ynylimidazo[4,5-c]pyridin-4-amine
SMILESC#CCCCn1c(Sc2cc(OC)ccc2CCCN)nc2c(N)nccc21
InChIInChI=1S/C21H25N5OS/c1-3-4-5-13-26-17-10-12-24-20(23)19(17)25-21(26)28-18-14-16(27-2)9-8-15(18)7-6-11-22/h1,8-10,12,14H,4-7,11,13,22H2,2H3,(H2,23,24)
InChIKeyKEEUWJZCLRIGDQ-UHFFFAOYSA-N
MW395.53 g/mol
LogP3.48
Rot. Bonds9

About 2-[2-(3-aminopropyl)-5-methoxyphenyl]sulfanyl-1-pent-4-ynylimidazo[4,5-c]pyridin-4-amine

2-[2-(3-aminopropyl)-5-methoxyphenyl]sulfanyl-1-pent-4-ynylimidazo[4,5-c]pyridin-4-amine (PubChem CID 89243854) has the molecular formula C21H25N5OS and a molecular weight of 395.53 g/mol. Its IUPAC name is 2-[2-(3-aminopropyl)-5-methoxyphenyl]sulfanyl-1-pent-4-ynylimidazo[4,5-c]pyridin-4-amine.

Molecular Properties

Compound Name2-[2-(3-aminopropyl)-5-methoxyphenyl]sulfanyl-1-pent-4-ynylimidazo[4,5-c]pyridin-4-amine
PubChem CID89243854
Molecular FormulaC21H25N5OS
Molecular Weight395.53 g/mol
Exact Mass395.18
IUPAC Name2-[2-(3-aminopropyl)-5-methoxyphenyl]sulfanyl-1-pent-4-ynylimidazo[4,5-c]pyridin-4-amine
SMILESC#CCCCn1c(Sc2cc(OC)ccc2CCCN)nc2c(N)nccc21
InChIInChI=1S/C21H25N5OS/c1-3-4-5-13-26-17-10-12-24-20(23)19(17)25-21(26)28-18-14-16(27-2)9-8-15(18)7-6-11-22/h1,8-10,12,14H,4-7,11,13,22H2,2H3,(H2,23,24)
InChIKeyKEEUWJZCLRIGDQ-UHFFFAOYSA-N
XLogP3.48
TPSA91.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(2-iodo-4,5-dimethoxyphenyl)sulfanyl-1-pent-4-ynylimidazo[4,5-c]pyridin-4-amine
CID 25071179
ethane;2-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]-1-pent-4-ynylimidazo[4,5-c]pyridin-4-amine
CID 145479860
2-(2-iodo-5-methoxyphenyl)sulfanyl-1-(2-propan-2-yloxyethyl)imidazo[4,5-c]pyridin-4-amine
CID 25073668
2-chloro-8-(5-methoxy-2-methylphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine;ethane
CID 143496328
2-(2-bromo-5-methoxyphenyl)sulfanyl-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-4-amine
CID 25072748
9-(3-aminopropyl)-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-6-amine
CID 16737864
4-[2-[4-amino-2-(2-iodo-5-methoxyphenyl)sulfanylimidazo[4,5-c]pyridin-1-yl]ethyl]piperidine-1-carbaldehyde
CID 88901824
3-[2-[4-amino-2-(2-bromo-5-methoxyphenyl)sulfanylimidazo[4,5-c]pyridin-1-yl]ethyl]pyrrolidine-1-carbaldehyde
CID 88901825
N-[3-[6-amino-8-(2-ethynyl-5-methoxyphenyl)sulfanylpurin-9-yl]propyl]methanesulfonamide
CID 122667828
4-[2-[4-amino-2-(2-bromo-5-methoxyphenyl)sulfanylimidazo[4,5-c]pyridin-1-yl]ethyl]piperidine-1-carbaldehyde;1-[4-[2-[4-amino-2-(2-bromo-5-methoxyphenyl)sulfanylimidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]ethanone;(2S)-1-[4-[2-[4-amino-2-(2-bromo-5-methoxyphenyl)sulfanylimidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one
CID 158781663
2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-propylimidazo[4,5-c]pyridin-4-amine
CID 130436777
2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-(2-propan-2-yloxyethyl)imidazo[4,5-c]pyridin-4-amine
CID 25073666

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-aminopropyl)-5-methoxyphenyl]sulfanyl-1-pent-4-ynylimidazo[4,5-c]pyridin-4-amine?
The IUPAC name of 2-[2-(3-aminopropyl)-5-methoxyphenyl]sulfanyl-1-pent-4-ynylimidazo[4,5-c]pyridin-4-amine (CID 89243854) is 2-[2-(3-aminopropyl)-5-methoxyphenyl]sulfanyl-1-pent-4-ynylimidazo[4,5-c]pyridin-4-amine.
What is the SMILES notation for 2-[2-(3-aminopropyl)-5-methoxyphenyl]sulfanyl-1-pent-4-ynylimidazo[4,5-c]pyridin-4-amine?
The canonical SMILES for 2-[2-(3-aminopropyl)-5-methoxyphenyl]sulfanyl-1-pent-4-ynylimidazo[4,5-c]pyridin-4-amine is C#CCCCn1c(Sc2cc(OC)ccc2CCCN)nc2c(N)nccc21.
What is the InChIKey of 2-[2-(3-aminopropyl)-5-methoxyphenyl]sulfanyl-1-pent-4-ynylimidazo[4,5-c]pyridin-4-amine?
The InChIKey is KEEUWJZCLRIGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5OS/c1-3-4-5-13-26-17-10-12-24-20(23)19(17)25-21(26)28-18-14-16(27-2)9-8-15(18)7-6-11-22/h1,8-10,12,14H,4-7,11,13,22H2,2H3,(H2,23,24).
What are the key properties of 2-[2-(3-aminopropyl)-5-methoxyphenyl]sulfanyl-1-pent-4-ynylimidazo[4,5-c]pyridin-4-amine?
2-[2-(3-aminopropyl)-5-methoxyphenyl]sulfanyl-1-pent-4-ynylimidazo[4,5-c]pyridin-4-amine has a molecular weight of 395.53 g/mol, XLogP of 3.48, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-aminopropyl)-5-methoxyphenyl]sulfanyl-1-pent-4-ynylimidazo[4,5-c]pyridin-4-amine is sourced from PubChem (CID 89243854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).