1-[4-[[(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]phenyl]-1,3-diazinan-2-one

C19H21N7O — CID 167963468

IUPAC1-[4-[[(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]phenyl]-1,3-diazinan-2-one
SMILESO=C1NCCCN1c1ccc(CNc2ccc3nnc(C4CC4)n3n2)cc1
InChIInChI=1S/C19H21N7O/c27-19-20-10-1-11-25(19)15-6-2-13(3-7-15)12-21-16-8-9-17-22-23-18(14-4-5-14)26(17)24-16/h2-3,6-9,14H,1,4-5,10-12H2,(H,20,27)(H,21,24)
InChIKeyYOMXVXNQHLTIFR-UHFFFAOYSA-N
MW363.43 g/mol
LogP2.53
Rot. Bonds5

About 1-[4-[[(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]phenyl]-1,3-diazinan-2-one

1-[4-[[(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]phenyl]-1,3-diazinan-2-one (PubChem CID 167963468) has the molecular formula C19H21N7O and a molecular weight of 363.43 g/mol. Its IUPAC name is 1-[4-[[(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]phenyl]-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-[4-[[(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]phenyl]-1,3-diazinan-2-one
PubChem CID167963468
Molecular FormulaC19H21N7O
Molecular Weight363.43 g/mol
Exact Mass363.18
IUPAC Name1-[4-[[(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]phenyl]-1,3-diazinan-2-one
SMILESO=C1NCCCN1c1ccc(CNc2ccc3nnc(C4CC4)n3n2)cc1
InChIInChI=1S/C19H21N7O/c27-19-20-10-1-11-25(19)15-6-2-13(3-7-15)12-21-16-8-9-17-22-23-18(14-4-5-14)26(17)24-16/h2-3,6-9,14H,1,4-5,10-12H2,(H,20,27)(H,21,24)
InChIKeyYOMXVXNQHLTIFR-UHFFFAOYSA-N
XLogP2.53
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]phenyl]-1,3-diazinan-2-one?
The IUPAC name of 1-[4-[[(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]phenyl]-1,3-diazinan-2-one (CID 167963468) is 1-[4-[[(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]phenyl]-1,3-diazinan-2-one.
What is the SMILES notation for 1-[4-[[(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]phenyl]-1,3-diazinan-2-one?
The canonical SMILES for 1-[4-[[(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]phenyl]-1,3-diazinan-2-one is O=C1NCCCN1c1ccc(CNc2ccc3nnc(C4CC4)n3n2)cc1.
What is the InChIKey of 1-[4-[[(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]phenyl]-1,3-diazinan-2-one?
The InChIKey is YOMXVXNQHLTIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O/c27-19-20-10-1-11-25(19)15-6-2-13(3-7-15)12-21-16-8-9-17-22-23-18(14-4-5-14)26(17)24-16/h2-3,6-9,14H,1,4-5,10-12H2,(H,20,27)(H,21,24).
What are the key properties of 1-[4-[[(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]phenyl]-1,3-diazinan-2-one?
1-[4-[[(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]phenyl]-1,3-diazinan-2-one has a molecular weight of 363.43 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]phenyl]-1,3-diazinan-2-one is sourced from PubChem (CID 167963468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).