N-[3-[6-methoxy-7-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazin-3-yl]phenyl]sulfanylmethanamine

C18H18N6OS — CID 166659189

IUPACN-[3-[6-methoxy-7-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazin-3-yl]phenyl]sulfanylmethanamine
SMILESCNSc1cccc(-c2cnc3cc(-c4cnn(C)c4)c(OC)nn23)c1
InChIInChI=1S/C18H18N6OS/c1-19-26-14-6-4-5-12(7-14)16-10-20-17-8-15(13-9-21-23(2)11-13)18(25-3)22-24(16)17/h4-11,19H,1-3H3
InChIKeyPMKHHOWPDSSJAZ-UHFFFAOYSA-N
MW366.45 g/mol
LogP3.03
Rot. Bonds5

About N-[3-[6-methoxy-7-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazin-3-yl]phenyl]sulfanylmethanamine

N-[3-[6-methoxy-7-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazin-3-yl]phenyl]sulfanylmethanamine (PubChem CID 166659189) has the molecular formula C18H18N6OS and a molecular weight of 366.45 g/mol. Its IUPAC name is N-[3-[6-methoxy-7-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazin-3-yl]phenyl]sulfanylmethanamine.

Molecular Properties

Compound NameN-[3-[6-methoxy-7-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazin-3-yl]phenyl]sulfanylmethanamine
PubChem CID166659189
Molecular FormulaC18H18N6OS
Molecular Weight366.45 g/mol
Exact Mass366.13
IUPAC NameN-[3-[6-methoxy-7-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazin-3-yl]phenyl]sulfanylmethanamine
SMILESCNSc1cccc(-c2cnc3cc(-c4cnn(C)c4)c(OC)nn23)c1
InChIInChI=1S/C18H18N6OS/c1-19-26-14-6-4-5-12(7-14)16-10-20-17-8-15(13-9-21-23(2)11-13)18(25-3)22-24(16)17/h4-11,19H,1-3H3
InChIKeyPMKHHOWPDSSJAZ-UHFFFAOYSA-N
XLogP3.03
TPSA69.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-methoxy-7-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazin-3-yl]phenyl]sulfanylmethanamine?
The IUPAC name of N-[3-[6-methoxy-7-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazin-3-yl]phenyl]sulfanylmethanamine (CID 166659189) is N-[3-[6-methoxy-7-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazin-3-yl]phenyl]sulfanylmethanamine.
What is the SMILES notation for N-[3-[6-methoxy-7-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazin-3-yl]phenyl]sulfanylmethanamine?
The canonical SMILES for N-[3-[6-methoxy-7-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazin-3-yl]phenyl]sulfanylmethanamine is CNSc1cccc(-c2cnc3cc(-c4cnn(C)c4)c(OC)nn23)c1.
What is the InChIKey of N-[3-[6-methoxy-7-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazin-3-yl]phenyl]sulfanylmethanamine?
The InChIKey is PMKHHOWPDSSJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6OS/c1-19-26-14-6-4-5-12(7-14)16-10-20-17-8-15(13-9-21-23(2)11-13)18(25-3)22-24(16)17/h4-11,19H,1-3H3.
What are the key properties of N-[3-[6-methoxy-7-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazin-3-yl]phenyl]sulfanylmethanamine?
N-[3-[6-methoxy-7-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazin-3-yl]phenyl]sulfanylmethanamine has a molecular weight of 366.45 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-methoxy-7-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazin-3-yl]phenyl]sulfanylmethanamine is sourced from PubChem (CID 166659189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).