N-[2-[[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-1,3-benzodioxole-5-carboxamide

C20H20N6O3 — CID 42111726

IUPACN-[2-[[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1cccc(Nc2ccc(NCCNC(=O)c3ccc4c(c3)OCO4)nn2)n1
InChIInChI=1S/C20H20N6O3/c1-13-3-2-4-18(23-13)24-19-8-7-17(25-26-19)21-9-10-22-20(27)14-5-6-15-16(11-14)29-12-28-15/h2-8,11H,9-10,12H2,1H3,(H,21,25)(H,22,27)(H,23,24,26)
InChIKeyUKQZZUURQZAUES-UHFFFAOYSA-N
MW392.42 g/mol
LogP2.49
Rot. Bonds7

About N-[2-[[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-1,3-benzodioxole-5-carboxamide

N-[2-[[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 42111726) has the molecular formula C20H20N6O3 and a molecular weight of 392.42 g/mol. Its IUPAC name is N-[2-[[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID42111726
Molecular FormulaC20H20N6O3
Molecular Weight392.42 g/mol
Exact Mass392.16
IUPAC NameN-[2-[[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1cccc(Nc2ccc(NCCNC(=O)c3ccc4c(c3)OCO4)nn2)n1
InChIInChI=1S/C20H20N6O3/c1-13-3-2-4-18(23-13)24-19-8-7-17(25-26-19)21-9-10-22-20(27)14-5-6-15-16(11-14)29-12-28-15/h2-8,11H,9-10,12H2,1H3,(H,21,25)(H,22,27)(H,23,24,26)
InChIKeyUKQZZUURQZAUES-UHFFFAOYSA-N
XLogP2.49
TPSA110.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[2-[[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-[[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-1,3-benzodioxole-5-carboxamide (CID 42111726) is N-[2-[[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-[[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-[[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-1,3-benzodioxole-5-carboxamide is Cc1cccc(Nc2ccc(NCCNC(=O)c3ccc4c(c3)OCO4)nn2)n1.
What is the InChIKey of N-[2-[[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is UKQZZUURQZAUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O3/c1-13-3-2-4-18(23-13)24-19-8-7-17(25-26-19)21-9-10-22-20(27)14-5-6-15-16(11-14)29-12-28-15/h2-8,11H,9-10,12H2,1H3,(H,21,25)(H,22,27)(H,23,24,26).
What are the key properties of N-[2-[[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-[[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 392.42 g/mol, XLogP of 2.49, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 42111726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).