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)

C21H27F6N7O4 — CID 154903541

IUPACN-[[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)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(NCc2cc3n(n2)CCN(CC2CCCNC2)C3)nc1
InChIInChI=1S/C17H25N7.2C2HF3O2/c1-3-14(10-18-4-1)12-23-7-8-24-16(13-23)9-15(22-24)11-21-17-19-5-2-6-20-17;2*3-2(4,5)1(6)7/h2,5-6,9,14,18H,1,3-4,7-8,10-13H2,(H,19,20,21);2*(H,6,7)
InChIKeyHOODGSPZPCNRTM-UHFFFAOYSA-N
MW555.48 g/mol
LogP2.37
Rot. Bonds5

About 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)

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) (PubChem CID 154903541) has the molecular formula C21H27F6N7O4 and a molecular weight of 555.48 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound NameN-[[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)
PubChem CID154903541
Molecular FormulaC21H27F6N7O4
Molecular Weight555.48 g/mol
Exact Mass555.20
IUPAC NameN-[[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)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(NCc2cc3n(n2)CCN(CC2CCCNC2)C3)nc1
InChIInChI=1S/C17H25N7.2C2HF3O2/c1-3-14(10-18-4-1)12-23-7-8-24-16(13-23)9-15(22-24)11-21-17-19-5-2-6-20-17;2*3-2(4,5)1(6)7/h2,5-6,9,14,18H,1,3-4,7-8,10-13H2,(H,19,20,21);2*(H,6,7)
InChIKeyHOODGSPZPCNRTM-UHFFFAOYSA-N
XLogP2.37
TPSA145.50 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.48
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 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) with MolForge

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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-[[5-(5-fluoropyrimidin-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]cyclobutanecarboxamide
CID 122571546
5,6,7,8-Tetrahydropyrazolo[1,5-a]pyrido[3,4-d]pyrimidine trifluoroacetate
CID 66861279
(2S,6R)-4-[5-(1,1-difluoroethyl)pyrimidin-2-yl]-N-[1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidin-4-yl]-2,6-dimethylpiperazine-1-carboxamide
CID 166704462
N,N-dimethyl-2-({[4-(trifluoromethyl)pyrimidin-2-yl]amino}methyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide
CID 70755475
N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 72890492
N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 154885187
1-[1-[[1-(4,6-dimethylpyrimidin-2-yl)piperidin-3-yl]methyl]triazol-4-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)
CID 154887279
2-[4-[2-(3,5-Dimethylpyrazol-1-yl)propyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)
CID 154888065
1-[(1-Methyl-3-propan-2-ylpyrazol-5-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)
CID 154889053

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(NCc2cc3n(n2)CCN(CC2CCCNC2)C3)nc1.
What is the InChIKey of 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)?
The InChIKey is HOODGSPZPCNRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N7.2C2HF3O2/c1-3-14(10-18-4-1)12-23-7-8-24-16(13-23)9-15(22-24)11-21-17-19-5-2-6-20-17;2*3-2(4,5)1(6)7/h2,5-6,9,14,18H,1,3-4,7-8,10-13H2,(H,19,20,21);2*(H,6,7).
What are the key properties of 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)?
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) has a molecular weight of 555.48 g/mol, XLogP of 2.37, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 154903541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).