7-N-[2-[[amino(methyl)amino]methyl]but-3-enyl]-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridine-5,7-diamine

C16H21N7S — CID 166905401

IUPAC7-N-[2-[[amino(methyl)amino]methyl]but-3-enyl]-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridine-5,7-diamine
SMILESC=CC(CNc1cc(N)nc2cc(-c3ccn[nH]3)sc12)CN(C)N
InChIInChI=1S/C16H21N7S/c1-3-10(9-23(2)18)8-19-12-7-15(17)21-13-6-14(24-16(12)13)11-4-5-20-22-11/h3-7,10H,1,8-9,18H2,2H3,(H,20,22)(H3,17,19,21)
InChIKeyLRXMRUKOBNFSSJ-UHFFFAOYSA-N
MW343.46 g/mol
LogP2.29
Rot. Bonds7

About 7-N-[2-[[amino(methyl)amino]methyl]but-3-enyl]-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridine-5,7-diamine

7-N-[2-[[amino(methyl)amino]methyl]but-3-enyl]-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridine-5,7-diamine (PubChem CID 166905401) has the molecular formula C16H21N7S and a molecular weight of 343.46 g/mol. Its IUPAC name is 7-N-[2-[[amino(methyl)amino]methyl]but-3-enyl]-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridine-5,7-diamine.

Molecular Properties

Compound Name7-N-[2-[[amino(methyl)amino]methyl]but-3-enyl]-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridine-5,7-diamine
PubChem CID166905401
Molecular FormulaC16H21N7S
Molecular Weight343.46 g/mol
Exact Mass343.16
IUPAC Name7-N-[2-[[amino(methyl)amino]methyl]but-3-enyl]-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridine-5,7-diamine
SMILESC=CC(CNc1cc(N)nc2cc(-c3ccn[nH]3)sc12)CN(C)N
InChIInChI=1S/C16H21N7S/c1-3-10(9-23(2)18)8-19-12-7-15(17)21-13-6-14(24-16(12)13)11-4-5-20-22-11/h3-7,10H,1,8-9,18H2,2H3,(H,20,22)(H3,17,19,21)
InChIKeyLRXMRUKOBNFSSJ-UHFFFAOYSA-N
XLogP2.29
TPSA108.88 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 52.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-N-[2-[[amino(methyl)amino]methyl]but-3-enyl]-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridine-5,7-diamine?
The IUPAC name of 7-N-[2-[[amino(methyl)amino]methyl]but-3-enyl]-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridine-5,7-diamine (CID 166905401) is 7-N-[2-[[amino(methyl)amino]methyl]but-3-enyl]-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridine-5,7-diamine.
What is the SMILES notation for 7-N-[2-[[amino(methyl)amino]methyl]but-3-enyl]-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridine-5,7-diamine?
The canonical SMILES for 7-N-[2-[[amino(methyl)amino]methyl]but-3-enyl]-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridine-5,7-diamine is C=CC(CNc1cc(N)nc2cc(-c3ccn[nH]3)sc12)CN(C)N.
What is the InChIKey of 7-N-[2-[[amino(methyl)amino]methyl]but-3-enyl]-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridine-5,7-diamine?
The InChIKey is LRXMRUKOBNFSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N7S/c1-3-10(9-23(2)18)8-19-12-7-15(17)21-13-6-14(24-16(12)13)11-4-5-20-22-11/h3-7,10H,1,8-9,18H2,2H3,(H,20,22)(H3,17,19,21).
What are the key properties of 7-N-[2-[[amino(methyl)amino]methyl]but-3-enyl]-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridine-5,7-diamine?
7-N-[2-[[amino(methyl)amino]methyl]but-3-enyl]-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridine-5,7-diamine has a molecular weight of 343.46 g/mol, XLogP of 2.29, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[2-[[amino(methyl)amino]methyl]but-3-enyl]-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridine-5,7-diamine is sourced from PubChem (CID 166905401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).