N-[[5-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)

C21H25F6N7O4 — CID 154903021

IUPACN-[[5-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(NCc2cc3n(n2)CCN(CC2[C@H]4CNC[C@@H]24)C3)nc1
InChIInChI=1S/C17H23N7.2C2HF3O2/c1-2-19-17(20-3-1)21-7-12-6-13-10-23(4-5-24(13)22-12)11-16-14-8-18-9-15(14)16;2*3-2(4,5)1(6)7/h1-3,6,14-16,18H,4-5,7-11H2,(H,19,20,21);2*(H,6,7)/t14-,15+,16?;;
InChIKeyIJHLQEVXOOLFHU-QRZLVARGSA-N
MW553.46 g/mol
LogP1.83
Rot. Bonds5

About N-[[5-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)

N-[[5-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154903021) has the molecular formula C21H25F6N7O4 and a molecular weight of 553.46 g/mol. Its IUPAC name is N-[[5-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[[5-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID154903021
Molecular FormulaC21H25F6N7O4
Molecular Weight553.46 g/mol
Exact Mass553.19
IUPAC NameN-[[5-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(NCc2cc3n(n2)CCN(CC2[C@H]4CNC[C@@H]24)C3)nc1
InChIInChI=1S/C17H23N7.2C2HF3O2/c1-2-19-17(20-3-1)21-7-12-6-13-10-23(4-5-24(13)22-12)11-16-14-8-18-9-15(14)16;2*3-2(4,5)1(6)7/h1-3,6,14-16,18H,4-5,7-11H2,(H,19,20,21);2*(H,6,7)/t14-,15+,16?;;
InChIKeyIJHLQEVXOOLFHU-QRZLVARGSA-N
XLogP1.83
TPSA145.50 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.46
LogP ≤ 51.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-[[5-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Launch Full Analysis

Related Compounds

N-[(6-methyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 118742577
N-[[6-(oxan-4-yl)-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 118742644
N-[(6-methyl-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl)methyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid)
CID 118747006
N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 154885187
2-[4-[2-(3,5-Dimethylpyrazol-1-yl)propyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)
CID 154888065
4-[[1-[[1-(4,6-Dimethylpyrimidin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid)
CID 154890466
N-[[5-(piperidin-3-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 154903541
3-(Cyclopropylmethyl)-2-methyl-5-[(1-methylpyrazol-4-yl)methyl]-1'-pyrimidin-2-ylspiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine];bis(2,2,2-trifluoroacetic acid)
CID 155826210
7-[(2,5-Dimethylpyrazol-3-yl)methyl]-1-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
CID 155849732
3-(Cyclopropylmethyl)-5-[(1-ethylpyrazol-4-yl)methyl]-2-methyl-1'-pyrimidin-2-ylspiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine];bis(2,2,2-trifluoroacetic acid)
CID 155853107
N-[(6-methyl-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl)methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 155855291
N-[[6-(cyclopropylmethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 155855426

Frequently Asked Questions

What is the IUPAC name of N-[[5-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[[5-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (CID 154903021) is N-[[5-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[[5-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[[5-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(NCc2cc3n(n2)CCN(CC2[C@H]4CNC[C@@H]24)C3)nc1.
What is the InChIKey of N-[[5-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is IJHLQEVXOOLFHU-QRZLVARGSA-N. The full InChI is InChI=1S/C17H23N7.2C2HF3O2/c1-2-19-17(20-3-1)21-7-12-6-13-10-23(4-5-24(13)22-12)11-16-14-8-18-9-15(14)16;2*3-2(4,5)1(6)7/h1-3,6,14-16,18H,4-5,7-11H2,(H,19,20,21);2*(H,6,7)/t14-,15+,16?;;.
What are the key properties of N-[[5-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
N-[[5-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 553.46 g/mol, XLogP of 1.83, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154903021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).