1-[(2R,5S)-2-[[(2-aminopyrimidin-5-yl)methylamino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone;2,2,2-trifluoroacetic acid

C18H26F3N5O5 — CID 155832915

IUPAC1-[(2R,5S)-2-[[(2-aminopyrimidin-5-yl)methylamino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CCOC[C@]2(CC[C@H](CNCc3cnc(N)nc3)O2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N5O3.C2HF3O2/c1-12(22)21-4-5-23-11-16(10-21)3-2-14(24-16)9-18-6-13-7-19-15(17)20-8-13;3-2(4,5)1(6)7/h7-8,14,18H,2-6,9-11H2,1H3,(H2,17,19,20);(H,6,7)/t14-,16+;/m1./s1
InChIKeyONIGVIQWMZACRC-XMZRARIVSA-N
MW449.43 g/mol
LogP0.58
Rot. Bonds4

About 1-[(2R,5S)-2-[[(2-aminopyrimidin-5-yl)methylamino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone;2,2,2-trifluoroacetic acid

1-[(2R,5S)-2-[[(2-aminopyrimidin-5-yl)methylamino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155832915) has the molecular formula C18H26F3N5O5 and a molecular weight of 449.43 g/mol. Its IUPAC name is 1-[(2R,5S)-2-[[(2-aminopyrimidin-5-yl)methylamino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(2R,5S)-2-[[(2-aminopyrimidin-5-yl)methylamino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID155832915
Molecular FormulaC18H26F3N5O5
Molecular Weight449.43 g/mol
Exact Mass449.19
IUPAC Name1-[(2R,5S)-2-[[(2-aminopyrimidin-5-yl)methylamino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CCOC[C@]2(CC[C@H](CNCc3cnc(N)nc3)O2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N5O3.C2HF3O2/c1-12(22)21-4-5-23-11-16(10-21)3-2-14(24-16)9-18-6-13-7-19-15(17)20-8-13;3-2(4,5)1(6)7/h7-8,14,18H,2-6,9-11H2,1H3,(H2,17,19,20);(H,6,7)/t14-,16+;/m1./s1
InChIKeyONIGVIQWMZACRC-XMZRARIVSA-N
XLogP0.58
TPSA139.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[(2R,5S)-2-[[(2-aminopyrimidin-5-yl)methylamino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N-methyl-2-[(8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-yl)oxy]acetamide;2,2,2-trifluoroacetic acid
CID 118742869
4-chloro-5-methyl-N-[[(2R,5R)-7-propan-2-yl-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155827354
[8-[2-[(5-Methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 155830606
6-N-(1,10-dioxa-7-azaspiro[4.6]undecan-2-ylmethyl)-4-N,4-N-dimethylpyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid
CID 155849503
4-N,4-N-dimethyl-6-N-[(7-propan-2-yl-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl)methyl]pyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid
CID 155851098
N,N-dimethyl-8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octane-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155852113
2-[3-[(Pyrimidin-2-ylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanol;2,2,2-trifluoroacetic acid
CID 155853301
N-(1,10-dioxa-7-azaspiro[4.6]undecan-3-ylmethyl)-5-fluoropyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 155855228
N-(1,10-dioxa-7-azaspiro[4.6]undecan-3-ylmethyl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155861097
1-[8-[2-[(5-Methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155861545
3-[(5-fluoropyrimidin-2-yl)amino]-N,N-dimethyl-1-oxa-9-azaspiro[4.5]decane-9-carboxamide;2,2,2-trifluoroacetic acid
CID 155868958
N-(1,10-dioxa-7-azaspiro[4.6]undecan-3-ylmethyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 171673233

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-2-[[(2-aminopyrimidin-5-yl)methylamino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(2R,5S)-2-[[(2-aminopyrimidin-5-yl)methylamino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone;2,2,2-trifluoroacetic acid (CID 155832915) is 1-[(2R,5S)-2-[[(2-aminopyrimidin-5-yl)methylamino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(2R,5S)-2-[[(2-aminopyrimidin-5-yl)methylamino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(2R,5S)-2-[[(2-aminopyrimidin-5-yl)methylamino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone;2,2,2-trifluoroacetic acid is CC(=O)N1CCOC[C@]2(CC[C@H](CNCc3cnc(N)nc3)O2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(2R,5S)-2-[[(2-aminopyrimidin-5-yl)methylamino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is ONIGVIQWMZACRC-XMZRARIVSA-N. The full InChI is InChI=1S/C16H25N5O3.C2HF3O2/c1-12(22)21-4-5-23-11-16(10-21)3-2-14(24-16)9-18-6-13-7-19-15(17)20-8-13;3-2(4,5)1(6)7/h7-8,14,18H,2-6,9-11H2,1H3,(H2,17,19,20);(H,6,7)/t14-,16+;/m1./s1.
What are the key properties of 1-[(2R,5S)-2-[[(2-aminopyrimidin-5-yl)methylamino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone;2,2,2-trifluoroacetic acid?
1-[(2R,5S)-2-[[(2-aminopyrimidin-5-yl)methylamino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 449.43 g/mol, XLogP of 0.58, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5S)-2-[[(2-aminopyrimidin-5-yl)methylamino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155832915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).