pyridazin-4-yl-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid

C20H23F3N6O4 — CID 155860537

IUPACpyridazin-4-yl-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccnnc1)N1CCC2(CC1)CC(Nc1ncccn1)CCO2
InChIInChI=1S/C18H22N6O2.C2HF3O2/c25-16(14-2-8-21-22-13-14)24-9-4-18(5-10-24)12-15(3-11-26-18)23-17-19-6-1-7-20-17;3-2(4,5)1(6)7/h1-2,6-8,13,15H,3-5,9-12H2,(H,19,20,23);(H,6,7)
InChIKeyLAOBDWLHJDCQCT-UHFFFAOYSA-N
MW468.44 g/mol
LogP2.17
Rot. Bonds3

About pyridazin-4-yl-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid

pyridazin-4-yl-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155860537) has the molecular formula C20H23F3N6O4 and a molecular weight of 468.44 g/mol. Its IUPAC name is pyridazin-4-yl-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namepyridazin-4-yl-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID155860537
Molecular FormulaC20H23F3N6O4
Molecular Weight468.44 g/mol
Exact Mass468.17
IUPAC Namepyridazin-4-yl-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccnnc1)N1CCC2(CC1)CC(Nc1ncccn1)CCO2
InChIInChI=1S/C18H22N6O2.C2HF3O2/c25-16(14-2-8-21-22-13-14)24-9-4-18(5-10-24)12-15(3-11-26-18)23-17-19-6-1-7-20-17;3-2(4,5)1(6)7/h1-2,6-8,13,15H,3-5,9-12H2,(H,19,20,23);(H,6,7)
InChIKeyLAOBDWLHJDCQCT-UHFFFAOYSA-N
XLogP2.17
TPSA130.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.44
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze pyridazin-4-yl-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyridazine-4-carboxamide
CID 97950018
N-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyridazine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 127023102
(3-Fluoro-4-pyridinyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 155824049
pyridazin-4-yl-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155826081
Pyridazin-4-yl-(9-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecan-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 155830250
Pyrimidin-4-yl-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid
CID 155839147
(4-Methyl-3-pyridinyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 155839642
[(1S,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155840203
[3-[4-(Propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155843244
[(1R,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155844734
[3-[4-(2-Methoxyethylamino)pyrimidin-2-yl]morpholin-4-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155844788
[3-(Methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155845988

Frequently Asked Questions

What is the IUPAC name of pyridazin-4-yl-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of pyridazin-4-yl-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid (CID 155860537) is pyridazin-4-yl-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for pyridazin-4-yl-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for pyridazin-4-yl-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccnnc1)N1CCC2(CC1)CC(Nc1ncccn1)CCO2.
What is the InChIKey of pyridazin-4-yl-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is LAOBDWLHJDCQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2.C2HF3O2/c25-16(14-2-8-21-22-13-14)24-9-4-18(5-10-24)12-15(3-11-26-18)23-17-19-6-1-7-20-17;3-2(4,5)1(6)7/h1-2,6-8,13,15H,3-5,9-12H2,(H,19,20,23);(H,6,7).
What are the key properties of pyridazin-4-yl-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid?
pyridazin-4-yl-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 468.44 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for pyridazin-4-yl-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155860537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).