N-[2-[4-amino-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-4,5-dihydroxyphenyl]acetamide

C21H28N6O3S — CID 71066735

IUPACN-[2-[4-amino-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-4,5-dihydroxyphenyl]acetamide
SMILESCC(=O)Nc1cc(O)c(O)cc1Sc1nc2c(N)nccc2n1CCNCC(C)(C)C
InChIInChI=1S/C21H28N6O3S/c1-12(28)25-13-9-15(29)16(30)10-17(13)31-20-26-18-14(5-6-24-19(18)22)27(20)8-7-23-11-21(2,3)4/h5-6,9-10,23,29-30H,7-8,11H2,1-4H3,(H2,22,24)(H,25,28)
InChIKeySAOYQVMKNUXJGL-UHFFFAOYSA-N
MW444.56 g/mol
LogP3.17
Rot. Bonds7

About N-[2-[4-amino-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-4,5-dihydroxyphenyl]acetamide

N-[2-[4-amino-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-4,5-dihydroxyphenyl]acetamide (PubChem CID 71066735) has the molecular formula C21H28N6O3S and a molecular weight of 444.56 g/mol. Its IUPAC name is N-[2-[4-amino-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-4,5-dihydroxyphenyl]acetamide.

Molecular Properties

Compound NameN-[2-[4-amino-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-4,5-dihydroxyphenyl]acetamide
PubChem CID71066735
Molecular FormulaC21H28N6O3S
Molecular Weight444.56 g/mol
Exact Mass444.19
IUPAC NameN-[2-[4-amino-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-4,5-dihydroxyphenyl]acetamide
SMILESCC(=O)Nc1cc(O)c(O)cc1Sc1nc2c(N)nccc2n1CCNCC(C)(C)C
InChIInChI=1S/C21H28N6O3S/c1-12(28)25-13-9-15(29)16(30)10-17(13)31-20-26-18-14(5-6-24-19(18)22)27(20)8-7-23-11-21(2,3)4/h5-6,9-10,23,29-30H,7-8,11H2,1-4H3,(H2,22,24)(H,25,28)
InChIKeySAOYQVMKNUXJGL-UHFFFAOYSA-N
XLogP3.17
TPSA138.32 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 53.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-amino-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-4,5-dihydroxyphenyl]acetamide?
The IUPAC name of N-[2-[4-amino-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-4,5-dihydroxyphenyl]acetamide (CID 71066735) is N-[2-[4-amino-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-4,5-dihydroxyphenyl]acetamide.
What is the SMILES notation for N-[2-[4-amino-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-4,5-dihydroxyphenyl]acetamide?
The canonical SMILES for N-[2-[4-amino-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-4,5-dihydroxyphenyl]acetamide is CC(=O)Nc1cc(O)c(O)cc1Sc1nc2c(N)nccc2n1CCNCC(C)(C)C.
What is the InChIKey of N-[2-[4-amino-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-4,5-dihydroxyphenyl]acetamide?
The InChIKey is SAOYQVMKNUXJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O3S/c1-12(28)25-13-9-15(29)16(30)10-17(13)31-20-26-18-14(5-6-24-19(18)22)27(20)8-7-23-11-21(2,3)4/h5-6,9-10,23,29-30H,7-8,11H2,1-4H3,(H2,22,24)(H,25,28).
What are the key properties of N-[2-[4-amino-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-4,5-dihydroxyphenyl]acetamide?
N-[2-[4-amino-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-4,5-dihydroxyphenyl]acetamide has a molecular weight of 444.56 g/mol, XLogP of 3.17, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-amino-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-4,5-dihydroxyphenyl]acetamide is sourced from PubChem (CID 71066735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).