N',N'-dimethyl-N-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]ethane-1,2-diamine

C18H21N7 — CID 138491114

IUPACN',N'-dimethyl-N-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]ethane-1,2-diamine
SMILESCN(C)CCNCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1
InChIInChI=1S/C18H21N7/c1-24(2)9-8-19-11-13-10-15-14(5-7-20-18(15)23-13)16-12-22-25-17(16)4-3-6-21-25/h3-7,10,12,19H,8-9,11H2,1-2H3,(H,20,23)
InChIKeyMBCSGTXFDOYTJD-UHFFFAOYSA-N
MW335.42 g/mol
LogP1.92
Rot. Bonds6

About N',N'-dimethyl-N-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]ethane-1,2-diamine

N',N'-dimethyl-N-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]ethane-1,2-diamine (PubChem CID 138491114) has the molecular formula C18H21N7 and a molecular weight of 335.42 g/mol. Its IUPAC name is N',N'-dimethyl-N-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]ethane-1,2-diamine
PubChem CID138491114
Molecular FormulaC18H21N7
Molecular Weight335.42 g/mol
Exact Mass335.19
IUPAC NameN',N'-dimethyl-N-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]ethane-1,2-diamine
SMILESCN(C)CCNCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1
InChIInChI=1S/C18H21N7/c1-24(2)9-8-19-11-13-10-15-14(5-7-20-18(15)23-13)16-12-22-25-17(16)4-3-6-21-25/h3-7,10,12,19H,8-9,11H2,1-2H3,(H,20,23)
InChIKeyMBCSGTXFDOYTJD-UHFFFAOYSA-N
XLogP1.92
TPSA74.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]ethane-1,2-diamine?
The IUPAC name of N',N'-dimethyl-N-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]ethane-1,2-diamine (CID 138491114) is N',N'-dimethyl-N-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]ethane-1,2-diamine.
What is the SMILES notation for N',N'-dimethyl-N-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]ethane-1,2-diamine?
The canonical SMILES for N',N'-dimethyl-N-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]ethane-1,2-diamine is CN(C)CCNCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1.
What is the InChIKey of N',N'-dimethyl-N-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]ethane-1,2-diamine?
The InChIKey is MBCSGTXFDOYTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7/c1-24(2)9-8-19-11-13-10-15-14(5-7-20-18(15)23-13)16-12-22-25-17(16)4-3-6-21-25/h3-7,10,12,19H,8-9,11H2,1-2H3,(H,20,23).
What are the key properties of N',N'-dimethyl-N-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]ethane-1,2-diamine?
N',N'-dimethyl-N-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]ethane-1,2-diamine has a molecular weight of 335.42 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 138491114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).