oxan-4-yl-[(5R,9R)-9-(pyrimidin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid

C20H27F3N4O5 — CID 155831617

IUPACoxan-4-yl-[(5R,9R)-9-(pyrimidin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1CCOCC1)N1CC[C@@]2(C[C@H](Nc3ncccn3)CCO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N4O3.C2HF3O2/c23-16(14-2-9-24-10-3-14)22-8-5-18(13-22)12-15(4-11-25-18)21-17-19-6-1-7-20-17;3-2(4,5)1(6)7/h1,6-7,14-15H,2-5,8-13H2,(H,19,20,21);(H,6,7)/t15-,18-;/m1./s1
InChIKeyWEPKKFSIVBGBLF-KQKCUOLZSA-N
MW460.45 g/mol
LogP2.10
Rot. Bonds3

About oxan-4-yl-[(5R,9R)-9-(pyrimidin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid

oxan-4-yl-[(5R,9R)-9-(pyrimidin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155831617) has the molecular formula C20H27F3N4O5 and a molecular weight of 460.45 g/mol. Its IUPAC name is oxan-4-yl-[(5R,9R)-9-(pyrimidin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameoxan-4-yl-[(5R,9R)-9-(pyrimidin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID155831617
Molecular FormulaC20H27F3N4O5
Molecular Weight460.45 g/mol
Exact Mass460.19
IUPAC Nameoxan-4-yl-[(5R,9R)-9-(pyrimidin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1CCOCC1)N1CC[C@@]2(C[C@H](Nc3ncccn3)CCO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N4O3.C2HF3O2/c23-16(14-2-9-24-10-3-14)22-8-5-18(13-22)12-15(4-11-25-18)21-17-19-6-1-7-20-17;3-2(4,5)1(6)7/h1,6-7,14-15H,2-5,8-13H2,(H,19,20,21);(H,6,7)/t15-,18-;/m1./s1
InChIKeyWEPKKFSIVBGBLF-KQKCUOLZSA-N
XLogP2.10
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.45
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze oxan-4-yl-[(5R,9R)-9-(pyrimidin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Oxolan-3-yl-(4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone;2,2,2-trifluoroacetic acid
CID 118745075
(4R,4aS,8aR)-N-propan-2-yl-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 127021731
(4R,4aS,8aR)-N-(cyclopropylmethyl)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 127021895
N-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid
CID 127023285
(3aR,5R,7aR)-N-(1-methylpiperidin-4-yl)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 127023556
1,1,1,3,3,3-Hexafluoropropan-2-yl 1-(2,2-difluoro-2-pyrimidin-2-ylacetyl)-1,8-diazaspiro[4.5]decane-3-carboxylate
CID 137525113
(3,3-Difluorocyclobutyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 131685902
(1-Fluorocyclobutyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 131686679
(1-Fluorocyclopropyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 131686820
(3-Fluorocyclobutyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 131687521
(3S,3aR,7aR)-N-cyclopropyl-3-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155823546
N-(9-pyrimidin-2-yl-3-oxa-9-azaspiro[5.5]undecan-5-yl)cyclopropanecarboxamide;2,2,2-trifluoroacetic acid
CID 155823630

Frequently Asked Questions

What is the IUPAC name of oxan-4-yl-[(5R,9R)-9-(pyrimidin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of oxan-4-yl-[(5R,9R)-9-(pyrimidin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid (CID 155831617) is oxan-4-yl-[(5R,9R)-9-(pyrimidin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for oxan-4-yl-[(5R,9R)-9-(pyrimidin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for oxan-4-yl-[(5R,9R)-9-(pyrimidin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid is O=C(C1CCOCC1)N1CC[C@@]2(C[C@H](Nc3ncccn3)CCO2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of oxan-4-yl-[(5R,9R)-9-(pyrimidin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is WEPKKFSIVBGBLF-KQKCUOLZSA-N. The full InChI is InChI=1S/C18H26N4O3.C2HF3O2/c23-16(14-2-9-24-10-3-14)22-8-5-18(13-22)12-15(4-11-25-18)21-17-19-6-1-7-20-17;3-2(4,5)1(6)7/h1,6-7,14-15H,2-5,8-13H2,(H,19,20,21);(H,6,7)/t15-,18-;/m1./s1.
What are the key properties of oxan-4-yl-[(5R,9R)-9-(pyrimidin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid?
oxan-4-yl-[(5R,9R)-9-(pyrimidin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 460.45 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl-[(5R,9R)-9-(pyrimidin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155831617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).