[(4aS,8R,8aS)-8-(4-methylpiperazin-1-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)

C22H29F6N5O6 — CID 155847420

IUPAC[(4aS,8R,8aS)-8-(4-methylpiperazin-1-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CCN([C@@H]2CN(C(=O)c3ccncn3)C[C@@H]3CCCO[C@@H]32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N5O2.2C2HF3O2/c1-21-6-8-22(9-7-21)16-12-23(11-14-3-2-10-25-17(14)16)18(24)15-4-5-19-13-20-15;2*3-2(4,5)1(6)7/h4-5,13-14,16-17H,2-3,6-12H2,1H3;2*(H,6,7)/t14-,16+,17-;;/m0../s1
InChIKeyXHQHBUNZBKYLFY-NWPGHJEMSA-N
MW573.49 g/mol
LogP1.61
Rot. Bonds2

About [(4aS,8R,8aS)-8-(4-methylpiperazin-1-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)

[(4aS,8R,8aS)-8-(4-methylpiperazin-1-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155847420) has the molecular formula C22H29F6N5O6 and a molecular weight of 573.49 g/mol. Its IUPAC name is [(4aS,8R,8aS)-8-(4-methylpiperazin-1-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name[(4aS,8R,8aS)-8-(4-methylpiperazin-1-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
PubChem CID155847420
Molecular FormulaC22H29F6N5O6
Molecular Weight573.49 g/mol
Exact Mass573.20
IUPAC Name[(4aS,8R,8aS)-8-(4-methylpiperazin-1-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CCN([C@@H]2CN(C(=O)c3ccncn3)C[C@@H]3CCCO[C@@H]32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N5O2.2C2HF3O2/c1-21-6-8-22(9-7-21)16-12-23(11-14-3-2-10-25-17(14)16)18(24)15-4-5-19-13-20-15;2*3-2(4,5)1(6)7/h4-5,13-14,16-17H,2-3,6-12H2,1H3;2*(H,6,7)/t14-,16+,17-;;/m0../s1
InChIKeyXHQHBUNZBKYLFY-NWPGHJEMSA-N
XLogP1.61
TPSA136.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.49
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(4aS,8R,8aS)-8-(4-methylpiperazin-1-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,8R,8aS)-8-(4-methylpiperazin-1-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of [(4aS,8R,8aS)-8-(4-methylpiperazin-1-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid) (CID 155847420) is [(4aS,8R,8aS)-8-(4-methylpiperazin-1-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for [(4aS,8R,8aS)-8-(4-methylpiperazin-1-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for [(4aS,8R,8aS)-8-(4-methylpiperazin-1-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid) is CN1CCN([C@@H]2CN(C(=O)c3ccncn3)C[C@@H]3CCCO[C@@H]32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of [(4aS,8R,8aS)-8-(4-methylpiperazin-1-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is XHQHBUNZBKYLFY-NWPGHJEMSA-N. The full InChI is InChI=1S/C18H27N5O2.2C2HF3O2/c1-21-6-8-22(9-7-21)16-12-23(11-14-3-2-10-25-17(14)16)18(24)15-4-5-19-13-20-15;2*3-2(4,5)1(6)7/h4-5,13-14,16-17H,2-3,6-12H2,1H3;2*(H,6,7)/t14-,16+,17-;;/m0../s1.
What are the key properties of [(4aS,8R,8aS)-8-(4-methylpiperazin-1-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)?
[(4aS,8R,8aS)-8-(4-methylpiperazin-1-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 573.49 g/mol, XLogP of 1.61, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8R,8aS)-8-(4-methylpiperazin-1-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155847420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).