5-[8-[(1S,2S)-2-[4-(3,3-dimethylazetidine-1-carbonyl)phenyl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione

C25H26N6O3 — CID 171368532

IUPAC5-[8-[(1S,2S)-2-[4-(3,3-dimethylazetidine-1-carbonyl)phenyl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
SMILESCC1(C)CN(C(=O)c2ccc([C@H]3C[C@@H]3c3cc(C4CNC(=O)NC4=O)nn4ccnc34)cc2)C1
InChIInChI=1S/C25H26N6O3/c1-25(2)12-30(13-25)23(33)15-5-3-14(4-6-15)16-9-17(16)18-10-20(29-31-8-7-26-21(18)31)19-11-27-24(34)28-22(19)32/h3-8,10,16-17,19H,9,11-13H2,1-2H3,(H2,27,28,32,34)/t16-,17+,19?/m1/s1
InChIKeyNANPLNATPDGZCA-FQZXCLDYSA-N
MW458.52 g/mol
LogP2.41
Rot. Bonds4

About 5-[8-[(1S,2S)-2-[4-(3,3-dimethylazetidine-1-carbonyl)phenyl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione

5-[8-[(1S,2S)-2-[4-(3,3-dimethylazetidine-1-carbonyl)phenyl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione (PubChem CID 171368532) has the molecular formula C25H26N6O3 and a molecular weight of 458.52 g/mol. Its IUPAC name is 5-[8-[(1S,2S)-2-[4-(3,3-dimethylazetidine-1-carbonyl)phenyl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name5-[8-[(1S,2S)-2-[4-(3,3-dimethylazetidine-1-carbonyl)phenyl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
PubChem CID171368532
Molecular FormulaC25H26N6O3
Molecular Weight458.52 g/mol
Exact Mass458.21
IUPAC Name5-[8-[(1S,2S)-2-[4-(3,3-dimethylazetidine-1-carbonyl)phenyl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
SMILESCC1(C)CN(C(=O)c2ccc([C@H]3C[C@@H]3c3cc(C4CNC(=O)NC4=O)nn4ccnc34)cc2)C1
InChIInChI=1S/C25H26N6O3/c1-25(2)12-30(13-25)23(33)15-5-3-14(4-6-15)16-9-17(16)18-10-20(29-31-8-7-26-21(18)31)19-11-27-24(34)28-22(19)32/h3-8,10,16-17,19H,9,11-13H2,1-2H3,(H2,27,28,32,34)/t16-,17+,19?/m1/s1
InChIKeyNANPLNATPDGZCA-FQZXCLDYSA-N
XLogP2.41
TPSA108.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[8-[(1S,2S)-2-[3-(3,3-dimethylpyrrolidine-1-carbonyl)phenyl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
CID 171368547
5-[8-[(1S,2S)-2-[3-(3,3-difluoroazetidine-1-carbonyl)phenyl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
CID 171368536
5-[8-[(1R,2R)-2-(3,5-difluorophenyl)cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
CID 171368321
5-[8-[(1S,2S)-2-(2,3,4-trifluorophenyl)cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
CID 171368686
4-[(1S,2S)-2-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-2,6-difluorobenzonitrile
CID 171368772
5-[8-[(1R,2R)-2-[1-(2,2-difluoroethyl)indazol-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
CID 171368378
5-[8-[(1R,2R)-2-(methoxymethyl)cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
CID 171362427
5-[8-[(1S,2S)-2-[1-(1,1,1-trifluoropropan-2-yl)indazol-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
CID 171368828
5-[8-[(1S,2S)-2-[5-(3,3,3-trifluoropropyl)quinolin-7-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
CID 171368837
5-[8-[(1S,2S)-2-[3,3-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolo[3,2-c]pyridin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
CID 171368883
5-[8-[(1S,2S)-2-[4-(3-methylazetidine-1-carbonyl)phenyl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione
CID 157034470
5-[8-(2-methylpropoxy)imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
CID 171368862

Frequently Asked Questions

What is the IUPAC name of 5-[8-[(1S,2S)-2-[4-(3,3-dimethylazetidine-1-carbonyl)phenyl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione?
The IUPAC name of 5-[8-[(1S,2S)-2-[4-(3,3-dimethylazetidine-1-carbonyl)phenyl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione (CID 171368532) is 5-[8-[(1S,2S)-2-[4-(3,3-dimethylazetidine-1-carbonyl)phenyl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 5-[8-[(1S,2S)-2-[4-(3,3-dimethylazetidine-1-carbonyl)phenyl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 5-[8-[(1S,2S)-2-[4-(3,3-dimethylazetidine-1-carbonyl)phenyl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione is CC1(C)CN(C(=O)c2ccc([C@H]3C[C@@H]3c3cc(C4CNC(=O)NC4=O)nn4ccnc34)cc2)C1.
What is the InChIKey of 5-[8-[(1S,2S)-2-[4-(3,3-dimethylazetidine-1-carbonyl)phenyl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione?
The InChIKey is NANPLNATPDGZCA-FQZXCLDYSA-N. The full InChI is InChI=1S/C25H26N6O3/c1-25(2)12-30(13-25)23(33)15-5-3-14(4-6-15)16-9-17(16)18-10-20(29-31-8-7-26-21(18)31)19-11-27-24(34)28-22(19)32/h3-8,10,16-17,19H,9,11-13H2,1-2H3,(H2,27,28,32,34)/t16-,17+,19?/m1/s1.
What are the key properties of 5-[8-[(1S,2S)-2-[4-(3,3-dimethylazetidine-1-carbonyl)phenyl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione?
5-[8-[(1S,2S)-2-[4-(3,3-dimethylazetidine-1-carbonyl)phenyl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione has a molecular weight of 458.52 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-[(1S,2S)-2-[4-(3,3-dimethylazetidine-1-carbonyl)phenyl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 171368532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).