N-[6-[[6-[2-(methylamino)pyrimidin-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide

C21H18N10OS — CID 59233233

IUPACN-[6-[[6-[2-(methylamino)pyrimidin-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide
SMILESCNc1ncc(-c2ccc3nnc(Sc4ccc5nc(NC(=O)C6CC6)cn5n4)n3c2)cn1
InChIInChI=1S/C21H18N10OS/c1-22-20-23-8-14(9-24-20)13-4-5-17-27-28-21(30(17)10-13)33-18-7-6-16-25-15(11-31(16)29-18)26-19(32)12-2-3-12/h4-12H,2-3H2,1H3,(H,26,32)(H,22,23,24)
InChIKeyFMHWBAHLEUMMMY-UHFFFAOYSA-N
MW458.51 g/mol
LogP2.77
Rot. Bonds6

About N-[6-[[6-[2-(methylamino)pyrimidin-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide

N-[6-[[6-[2-(methylamino)pyrimidin-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide (PubChem CID 59233233) has the molecular formula C21H18N10OS and a molecular weight of 458.51 g/mol. Its IUPAC name is N-[6-[[6-[2-(methylamino)pyrimidin-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[6-[[6-[2-(methylamino)pyrimidin-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide
PubChem CID59233233
Molecular FormulaC21H18N10OS
Molecular Weight458.51 g/mol
Exact Mass458.14
IUPAC NameN-[6-[[6-[2-(methylamino)pyrimidin-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide
SMILESCNc1ncc(-c2ccc3nnc(Sc4ccc5nc(NC(=O)C6CC6)cn5n4)n3c2)cn1
InChIInChI=1S/C21H18N10OS/c1-22-20-23-8-14(9-24-20)13-4-5-17-27-28-21(30(17)10-13)33-18-7-6-16-25-15(11-31(16)29-18)26-19(32)12-2-3-12/h4-12H,2-3H2,1H3,(H,26,32)(H,22,23,24)
InChIKeyFMHWBAHLEUMMMY-UHFFFAOYSA-N
XLogP2.77
TPSA127.29 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.51
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-[6-[[6-[2-(methylamino)pyrimidin-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-[[6-[2-(methylamino)pyrimidin-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[6-[[6-[2-(methylamino)pyrimidin-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide (CID 59233233) is N-[6-[[6-[2-(methylamino)pyrimidin-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[6-[[6-[2-(methylamino)pyrimidin-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[6-[[6-[2-(methylamino)pyrimidin-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide is CNc1ncc(-c2ccc3nnc(Sc4ccc5nc(NC(=O)C6CC6)cn5n4)n3c2)cn1.
What is the InChIKey of N-[6-[[6-[2-(methylamino)pyrimidin-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide?
The InChIKey is FMHWBAHLEUMMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N10OS/c1-22-20-23-8-14(9-24-20)13-4-5-17-27-28-21(30(17)10-13)33-18-7-6-16-25-15(11-31(16)29-18)26-19(32)12-2-3-12/h4-12H,2-3H2,1H3,(H,26,32)(H,22,23,24).
What are the key properties of N-[6-[[6-[2-(methylamino)pyrimidin-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide?
N-[6-[[6-[2-(methylamino)pyrimidin-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide has a molecular weight of 458.51 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[6-[2-(methylamino)pyrimidin-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 59233233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).