2-N-iodo-4-[4-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridin-3-yl]-1-N-(oxolan-3-yl)benzene-1,2-diamine

C21H24IN5O3 — CID 88578347

IUPAC2-N-iodo-4-[4-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridin-3-yl]-1-N-(oxolan-3-yl)benzene-1,2-diamine
SMILESINc1cc(-c2n[nH]c3ccnc(OC4CCOCC4)c23)ccc1NC1CCOC1
InChIInChI=1S/C21H24IN5O3/c22-25-18-11-13(1-2-16(18)24-14-4-8-29-12-14)20-19-17(26-27-20)3-7-23-21(19)30-15-5-9-28-10-6-15/h1-3,7,11,14-15,24-25H,4-6,8-10,12H2,(H,26,27)
InChIKeySPTBJFXBZNXRBF-UHFFFAOYSA-N
MW521.36 g/mol
LogP4.15
Rot. Bonds6

About 2-N-iodo-4-[4-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridin-3-yl]-1-N-(oxolan-3-yl)benzene-1,2-diamine

2-N-iodo-4-[4-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridin-3-yl]-1-N-(oxolan-3-yl)benzene-1,2-diamine (PubChem CID 88578347) has the molecular formula C21H24IN5O3 and a molecular weight of 521.36 g/mol. Its IUPAC name is 2-N-iodo-4-[4-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridin-3-yl]-1-N-(oxolan-3-yl)benzene-1,2-diamine.

Molecular Properties

Compound Name2-N-iodo-4-[4-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridin-3-yl]-1-N-(oxolan-3-yl)benzene-1,2-diamine
PubChem CID88578347
Molecular FormulaC21H24IN5O3
Molecular Weight521.36 g/mol
Exact Mass521.09
IUPAC Name2-N-iodo-4-[4-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridin-3-yl]-1-N-(oxolan-3-yl)benzene-1,2-diamine
SMILESINc1cc(-c2n[nH]c3ccnc(OC4CCOCC4)c23)ccc1NC1CCOC1
InChIInChI=1S/C21H24IN5O3/c22-25-18-11-13(1-2-16(18)24-14-4-8-29-12-14)20-19-17(26-27-20)3-7-23-21(19)30-15-5-9-28-10-6-15/h1-3,7,11,14-15,24-25H,4-6,8-10,12H2,(H,26,27)
InChIKeySPTBJFXBZNXRBF-UHFFFAOYSA-N
XLogP4.15
TPSA93.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.36
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze 2-N-iodo-4-[4-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridin-3-yl]-1-N-(oxolan-3-yl)benzene-1,2-diamine with MolForge

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Related Compounds

3-(1H-indazol-5-yl)-4-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridine
CID 66826754
3-(2-methoxy-4-pyridinyl)-4-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridine
CID 56942365
(1R,5S)-8-[4-[4-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridin-3-yl]-2-pyridinyl]-3-oxa-8-azabicyclo[3.2.1]octane
CID 71007922
N-methyl-3-[4-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridin-3-yl]benzamide
CID 66828941
N-[3-[4-[4-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridin-3-yl]-2-pyridinyl]phenyl]acetamide
CID 66829113
3-methyl-4-(oxan-4-yloxy)-2H-pyrazolo[4,3-c]pyridine
CID 59618824
4-[4-[4-(2-methoxyethoxy)-1H-pyrazolo[4,3-c]pyridin-3-yl]-2-pyridinyl]morpholine
CID 66829105
3-(6-methyl-2-pyridinyl)-N-(oxan-4-yl)-1H-pyrazolo[4,3-c]pyridin-4-amine
CID 71736932
N-cyclohexyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]pyridin-4-amine
CID 46912838
N-cyclohexyl-3-(3-methoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-4-amine
CID 59619027
N-(2-bromo-4-fluorophenyl)oxolan-3-amine
CID 63331950
1-methyl-4-(oxan-4-yloxy)-3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyrazolo[4,3-c]pyridine
CID 71037327

Frequently Asked Questions

What is the IUPAC name of 2-N-iodo-4-[4-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridin-3-yl]-1-N-(oxolan-3-yl)benzene-1,2-diamine?
The IUPAC name of 2-N-iodo-4-[4-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridin-3-yl]-1-N-(oxolan-3-yl)benzene-1,2-diamine (CID 88578347) is 2-N-iodo-4-[4-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridin-3-yl]-1-N-(oxolan-3-yl)benzene-1,2-diamine.
What is the SMILES notation for 2-N-iodo-4-[4-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridin-3-yl]-1-N-(oxolan-3-yl)benzene-1,2-diamine?
The canonical SMILES for 2-N-iodo-4-[4-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridin-3-yl]-1-N-(oxolan-3-yl)benzene-1,2-diamine is INc1cc(-c2n[nH]c3ccnc(OC4CCOCC4)c23)ccc1NC1CCOC1.
What is the InChIKey of 2-N-iodo-4-[4-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridin-3-yl]-1-N-(oxolan-3-yl)benzene-1,2-diamine?
The InChIKey is SPTBJFXBZNXRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24IN5O3/c22-25-18-11-13(1-2-16(18)24-14-4-8-29-12-14)20-19-17(26-27-20)3-7-23-21(19)30-15-5-9-28-10-6-15/h1-3,7,11,14-15,24-25H,4-6,8-10,12H2,(H,26,27).
What are the key properties of 2-N-iodo-4-[4-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridin-3-yl]-1-N-(oxolan-3-yl)benzene-1,2-diamine?
2-N-iodo-4-[4-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridin-3-yl]-1-N-(oxolan-3-yl)benzene-1,2-diamine has a molecular weight of 521.36 g/mol, XLogP of 4.15, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-iodo-4-[4-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridin-3-yl]-1-N-(oxolan-3-yl)benzene-1,2-diamine is sourced from PubChem (CID 88578347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).