N-[[(3aR,4R,7aS)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

C20H27F3N6O2 — CID 127022395

IUPACN-[[(3aR,4R,7aS)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2C[C@H]3CCC[C@@H](CNc4ncccn4)[C@H]3C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N6.C2HF3O2/c1-23-10-14(8-22-23)11-24-12-16-5-2-4-15(17(16)13-24)9-21-18-19-6-3-7-20-18;3-2(4,5)1(6)7/h3,6-8,10,15-17H,2,4-5,9,11-13H2,1H3,(H,19,20,21);(H,6,7)/t15-,16+,17+;/m0./s1
InChIKeyRJCIWAITCRMPHG-NINZUIERSA-N
MW440.47 g/mol
LogP2.80
Rot. Bonds5

About N-[[(3aR,4R,7aS)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

N-[[(3aR,4R,7aS)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 127022395) has the molecular formula C20H27F3N6O2 and a molecular weight of 440.47 g/mol. Its IUPAC name is N-[[(3aR,4R,7aS)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[(3aR,4R,7aS)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID127022395
Molecular FormulaC20H27F3N6O2
Molecular Weight440.47 g/mol
Exact Mass440.21
IUPAC NameN-[[(3aR,4R,7aS)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2C[C@H]3CCC[C@@H](CNc4ncccn4)[C@H]3C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N6.C2HF3O2/c1-23-10-14(8-22-23)11-24-12-16-5-2-4-15(17(16)13-24)9-21-18-19-6-3-7-20-18;3-2(4,5)1(6)7/h3,6-8,10,15-17H,2,4-5,9,11-13H2,1H3,(H,19,20,21);(H,6,7)/t15-,16+,17+;/m0./s1
InChIKeyRJCIWAITCRMPHG-NINZUIERSA-N
XLogP2.80
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.47
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[[(3aR,4R,7aS)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N-[[(3aR,4R,7aS)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine
CID 97510845
6,6-Difluoro-9-[(1-methylpyrazol-4-yl)methyl]-2-pyrimidin-2-yl-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118745915
N-[[(3aR,4R,7aS)-2-(2-methoxyethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 127021366
N-[[(3aR,4R,7aS)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-1-methylimidazol-2-amine;2,2,2-trifluoroacetic acid
CID 127021379
N-[[(3aR,4R,7aS)-2-(1H-pyrazol-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 127022424
1-[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
CID 127022885
1-[(1-Methylpyrazol-4-yl)methyl]-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155835658
N-[[(3aR,4R,7aS)-2-(1H-imidazol-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 155838358
1-[(2S,3aR,7aS)-5-(5-methylpyrimidin-2-yl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
CID 155843417
N-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-1-methylpyrazol-4-amine;2,2,2-trifluoroacetic acid
CID 155851740
(3aS,7aS)-5-[(1-methylpyrazol-4-yl)methyl]-2-(5-methylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
CID 155853817
N-[[(3aR,4R,7aS)-2-pyrazin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-1-methylpyrazol-4-amine;2,2,2-trifluoroacetic acid
CID 155864164

Frequently Asked Questions

What is the IUPAC name of N-[[(3aR,4R,7aS)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[(3aR,4R,7aS)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 127022395) is N-[[(3aR,4R,7aS)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[(3aR,4R,7aS)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[(3aR,4R,7aS)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is Cn1cc(CN2C[C@H]3CCC[C@@H](CNc4ncccn4)[C@H]3C2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[(3aR,4R,7aS)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is RJCIWAITCRMPHG-NINZUIERSA-N. The full InChI is InChI=1S/C18H26N6.C2HF3O2/c1-23-10-14(8-22-23)11-24-12-16-5-2-4-15(17(16)13-24)9-21-18-19-6-3-7-20-18;3-2(4,5)1(6)7/h3,6-8,10,15-17H,2,4-5,9,11-13H2,1H3,(H,19,20,21);(H,6,7)/t15-,16+,17+;/m0./s1.
What are the key properties of N-[[(3aR,4R,7aS)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
N-[[(3aR,4R,7aS)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 440.47 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aR,4R,7aS)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).