[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid

C19H26F3N5O4 — CID 155844339

IUPAC[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(N1CCCC1)N1CC2(CCC(CNc3ncccn3)CO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N5O2.C2HF3O2/c23-16(21-8-1-2-9-21)22-12-17(13-22)5-4-14(11-24-17)10-20-15-18-6-3-7-19-15;3-2(4,5)1(6)7/h3,6-7,14H,1-2,4-5,8-13H2,(H,18,19,20);(H,6,7)
InChIKeyJWGSJPDARPPTIG-UHFFFAOYSA-N
MW445.44 g/mol
LogP2.22
Rot. Bonds3

About [7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid

[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155844339) has the molecular formula C19H26F3N5O4 and a molecular weight of 445.44 g/mol. Its IUPAC name is [7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155844339
Molecular FormulaC19H26F3N5O4
Molecular Weight445.44 g/mol
Exact Mass445.19
IUPAC Name[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(N1CCCC1)N1CC2(CCC(CNc3ncccn3)CO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N5O2.C2HF3O2/c23-16(21-8-1-2-9-21)22-12-17(13-22)5-4-14(11-24-17)10-20-15-18-6-3-7-19-15;3-2(4,5)1(6)7/h3,6-7,14H,1-2,4-5,8-13H2,(H,18,19,20);(H,6,7)
InChIKeyJWGSJPDARPPTIG-UHFFFAOYSA-N
XLogP2.22
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]-pyrrolidin-1-ylmethanone;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
3,3-difluoro-N-[2-[(8R)-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]cyclobutane-1-carboxamide
CID 124233879
3,3-difluoro-N-[2-[(8S)-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]cyclobutane-1-carboxamide
CID 124233880
3,3-difluoro-N-[2-(2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]cyclobutane-1-carboxamide
CID 133135706
(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
(3S,3aR,7aR)-N-cyclopentyl-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 155823705
(5R,9R)-2-pyrimidin-2-yl-9-pyrrolidin-1-yl-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155824441
Oxan-4-yl-[3-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid
CID 155824571
N-(cyclopropylmethyl)-6-methyl-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155824974
2-methoxy-N-[[(5R,7S)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]acetamide;2,2,2-trifluoroacetic acid
CID 155825267
[7-[(Pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]-(thian-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155826065
2-ethoxy-1-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155826189

Frequently Asked Questions

What is the IUPAC name of [7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid (CID 155844339) is [7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid is O=C(N1CCCC1)N1CC2(CCC(CNc3ncccn3)CO2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of [7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is JWGSJPDARPPTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O2.C2HF3O2/c23-16(21-8-1-2-9-21)22-12-17(13-22)5-4-14(11-24-17)10-20-15-18-6-3-7-19-15;3-2(4,5)1(6)7/h3,6-7,14H,1-2,4-5,8-13H2,(H,18,19,20);(H,6,7).
What are the key properties of [7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 445.44 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155844339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).