2-[6-amino-4-imino-3-[2-(2-pyrrolidin-1-ylethoxy)pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-1,5-dien-1-yl]oxyethanol

C21H26N6O3 — CID 59561390

IUPAC2-[6-amino-4-imino-3-[2-(2-pyrrolidin-1-ylethoxy)pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-1,5-dien-1-yl]oxyethanol
SMILES[H]/N=C1\C=C(N)C(OCCO)=C\C1=N/c1c(OCCN2CCCC2)nn2ccccc12
InChIInChI=1S/C21H26N6O3/c22-15-13-16(23)19(29-12-10-28)14-17(15)24-20-18-5-1-2-8-27(18)25-21(20)30-11-9-26-6-3-4-7-26/h1-2,5,8,13-14,22,28H,3-4,6-7,9-12,23H2/b22-15+,24-17+
InChIKeyCYLQWDVVXMINOB-IJSVXNFFSA-N
MW410.48 g/mol
LogP1.65
Rot. Bonds8

About 2-[6-amino-4-imino-3-[2-(2-pyrrolidin-1-ylethoxy)pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-1,5-dien-1-yl]oxyethanol

2-[6-amino-4-imino-3-[2-(2-pyrrolidin-1-ylethoxy)pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-1,5-dien-1-yl]oxyethanol (PubChem CID 59561390) has the molecular formula C21H26N6O3 and a molecular weight of 410.48 g/mol. Its IUPAC name is 2-[6-amino-4-imino-3-[2-(2-pyrrolidin-1-ylethoxy)pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-1,5-dien-1-yl]oxyethanol.

Molecular Properties

Compound Name2-[6-amino-4-imino-3-[2-(2-pyrrolidin-1-ylethoxy)pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-1,5-dien-1-yl]oxyethanol
PubChem CID59561390
Molecular FormulaC21H26N6O3
Molecular Weight410.48 g/mol
Exact Mass410.21
IUPAC Name2-[6-amino-4-imino-3-[2-(2-pyrrolidin-1-ylethoxy)pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-1,5-dien-1-yl]oxyethanol
SMILES[H]/N=C1\C=C(N)C(OCCO)=C\C1=N/c1c(OCCN2CCCC2)nn2ccccc12
InChIInChI=1S/C21H26N6O3/c22-15-13-16(23)19(29-12-10-28)14-17(15)24-20-18-5-1-2-8-27(18)25-21(20)30-11-9-26-6-3-4-7-26/h1-2,5,8,13-14,22,28H,3-4,6-7,9-12,23H2/b22-15+,24-17+
InChIKeyCYLQWDVVXMINOB-IJSVXNFFSA-N
XLogP1.65
TPSA121.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[6-amino-4-imino-3-[2-[3-(1-methylpiperidin-1-ium-1-yl)propyl]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-1,5-dien-1-yl]oxyethanol
CID 123193698
dipotassium;bis(2-[6-amino-4-imino-3-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-1,5-dien-1-yl]oxyethanol);2-(2,4-diaminophenoxy)ethanol;hydride;2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-amine;oxido formate;trichloride;hydrochloride
CID 161051120
2-[3-[(4-imino-2,3,7-trimethyl-3a,7a-dihydro-1H-indol-5-ylidene)amino]pyrazolo[1,5-a]pyridin-2-yl]oxyethanol
CID 121427761
2-[2-[2-(dimethylamino)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]imino-5-iminocyclohex-3-en-1-one
CID 90924242
3-[3-[(4-imino-2,3,7-trimethyl-1H-indol-5-ylidene)amino]pyrazolo[1,5-a]pyridin-2-yl]oxy-N,N-dimethylpropan-1-amine
CID 137167663
3-imino-2-N-[2-[(2-methylpropan-2-yl)oxy]pyrazolo[1,5-a]pyridin-3-yl]-6-[2-[(2-methylpropan-2-yl)oxy]pyrazolo[1,5-a]pyridin-3-yl]iminopyridine-2,5-diamine
CID 121421020
3-hydroxy-2-methyl-4-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-2,5-dien-1-one
CID 59561506
4-(2-piperidin-1-ylethoxy)quinazolin-2-amine
CID 80871304
2-[2-(azocan-1-yl)ethoxy]aniline
CID 43174279
5-(2-hydroxyethylamino)-2-methyl-4-[2-(3-piperidin-1-ylpropylamino)pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-2,5-dien-1-one
CID 59561276
1-methyl-3-(2-piperidin-1-ylethoxy)pyrazol-4-amine
CID 103079138
5-bromo-4-(2-piperidin-1-ylethoxy)pyrimidin-2-amine
CID 80870583

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-4-imino-3-[2-(2-pyrrolidin-1-ylethoxy)pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-1,5-dien-1-yl]oxyethanol?
The IUPAC name of 2-[6-amino-4-imino-3-[2-(2-pyrrolidin-1-ylethoxy)pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-1,5-dien-1-yl]oxyethanol (CID 59561390) is 2-[6-amino-4-imino-3-[2-(2-pyrrolidin-1-ylethoxy)pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-1,5-dien-1-yl]oxyethanol.
What is the SMILES notation for 2-[6-amino-4-imino-3-[2-(2-pyrrolidin-1-ylethoxy)pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-1,5-dien-1-yl]oxyethanol?
The canonical SMILES for 2-[6-amino-4-imino-3-[2-(2-pyrrolidin-1-ylethoxy)pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-1,5-dien-1-yl]oxyethanol is [H]/N=C1\C=C(N)C(OCCO)=C\C1=N/c1c(OCCN2CCCC2)nn2ccccc12.
What is the InChIKey of 2-[6-amino-4-imino-3-[2-(2-pyrrolidin-1-ylethoxy)pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-1,5-dien-1-yl]oxyethanol?
The InChIKey is CYLQWDVVXMINOB-IJSVXNFFSA-N. The full InChI is InChI=1S/C21H26N6O3/c22-15-13-16(23)19(29-12-10-28)14-17(15)24-20-18-5-1-2-8-27(18)25-21(20)30-11-9-26-6-3-4-7-26/h1-2,5,8,13-14,22,28H,3-4,6-7,9-12,23H2/b22-15+,24-17+.
What are the key properties of 2-[6-amino-4-imino-3-[2-(2-pyrrolidin-1-ylethoxy)pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-1,5-dien-1-yl]oxyethanol?
2-[6-amino-4-imino-3-[2-(2-pyrrolidin-1-ylethoxy)pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-1,5-dien-1-yl]oxyethanol has a molecular weight of 410.48 g/mol, XLogP of 1.65, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-4-imino-3-[2-(2-pyrrolidin-1-ylethoxy)pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-1,5-dien-1-yl]oxyethanol is sourced from PubChem (CID 59561390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).