N-[[(3S,3aR,7aR)-5-(6-methylpyridazin-3-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)

C21H24F6N6O5 — CID 155831432

IUPACN-[[(3S,3aR,7aR)-5-(6-methylpyridazin-3-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(N2CC[C@H]3CO[C@H](CNc4ncccn4)[C@H]3C2)nn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N6O.2C2HF3O2/c1-12-3-4-16(22-21-12)23-8-5-13-11-24-15(14(13)10-23)9-20-17-18-6-2-7-19-17;2*3-2(4,5)1(6)7/h2-4,6-7,13-15H,5,8-11H2,1H3,(H,18,19,20);2*(H,6,7)/t13-,14-,15+;;/m0../s1
InChIKeyHMVWVRCXOQFXBY-DPJDSMRSSA-N
MW554.45 g/mol
LogP2.80
Rot. Bonds4

About N-[[(3S,3aR,7aR)-5-(6-methylpyridazin-3-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)

N-[[(3S,3aR,7aR)-5-(6-methylpyridazin-3-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155831432) has the molecular formula C21H24F6N6O5 and a molecular weight of 554.45 g/mol. Its IUPAC name is N-[[(3S,3aR,7aR)-5-(6-methylpyridazin-3-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[[(3S,3aR,7aR)-5-(6-methylpyridazin-3-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155831432
Molecular FormulaC21H24F6N6O5
Molecular Weight554.45 g/mol
Exact Mass554.17
IUPAC NameN-[[(3S,3aR,7aR)-5-(6-methylpyridazin-3-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(N2CC[C@H]3CO[C@H](CNc4ncccn4)[C@H]3C2)nn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N6O.2C2HF3O2/c1-12-3-4-16(22-21-12)23-8-5-13-11-24-15(14(13)10-23)9-20-17-18-6-2-7-19-17;2*3-2(4,5)1(6)7/h2-4,6-7,13-15H,5,8-11H2,1H3,(H,18,19,20);2*(H,6,7)/t13-,14-,15+;;/m0../s1
InChIKeyHMVWVRCXOQFXBY-DPJDSMRSSA-N
XLogP2.80
TPSA150.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.45
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[[(3S,3aR,7aR)-5-(6-methylpyridazin-3-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,3aR,7aR)-5-(6-methylpyridazin-3-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[[(3S,3aR,7aR)-5-(6-methylpyridazin-3-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (CID 155831432) is N-[[(3S,3aR,7aR)-5-(6-methylpyridazin-3-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[[(3S,3aR,7aR)-5-(6-methylpyridazin-3-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[[(3S,3aR,7aR)-5-(6-methylpyridazin-3-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(N2CC[C@H]3CO[C@H](CNc4ncccn4)[C@H]3C2)nn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[(3S,3aR,7aR)-5-(6-methylpyridazin-3-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is HMVWVRCXOQFXBY-DPJDSMRSSA-N. The full InChI is InChI=1S/C17H22N6O.2C2HF3O2/c1-12-3-4-16(22-21-12)23-8-5-13-11-24-15(14(13)10-23)9-20-17-18-6-2-7-19-17;2*3-2(4,5)1(6)7/h2-4,6-7,13-15H,5,8-11H2,1H3,(H,18,19,20);2*(H,6,7)/t13-,14-,15+;;/m0../s1.
What are the key properties of N-[[(3S,3aR,7aR)-5-(6-methylpyridazin-3-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
N-[[(3S,3aR,7aR)-5-(6-methylpyridazin-3-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 554.45 g/mol, XLogP of 2.80, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,3aR,7aR)-5-(6-methylpyridazin-3-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155831432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).