N'-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]pentane-1,5-diamine;2,2,2-trifluoroacetic acid

C19H23F3N6O3 — CID 11524989

IUPACN'-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]pentane-1,5-diamine;2,2,2-trifluoroacetic acid
SMILESCOc1ccccc1-c1[nH]nc2nc(NCCCCCN)ncc12.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N6O.C2HF3O2/c1-24-14-8-4-3-7-12(14)15-13-11-20-17(21-16(13)23-22-15)19-10-6-2-5-9-18;3-2(4,5)1(6)7/h3-4,7-8,11H,2,5-6,9-10,18H2,1H3,(H2,19,20,21,22,23);(H,6,7)
InChIKeyLCTSCGFSLXOXPQ-UHFFFAOYSA-N
MW440.43 g/mol
LogP3.20
Rot. Bonds8

About N'-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]pentane-1,5-diamine;2,2,2-trifluoroacetic acid

N'-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]pentane-1,5-diamine;2,2,2-trifluoroacetic acid (PubChem CID 11524989) has the molecular formula C19H23F3N6O3 and a molecular weight of 440.43 g/mol. Its IUPAC name is N'-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]pentane-1,5-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN'-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]pentane-1,5-diamine;2,2,2-trifluoroacetic acid
PubChem CID11524989
Molecular FormulaC19H23F3N6O3
Molecular Weight440.43 g/mol
Exact Mass440.18
IUPAC NameN'-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]pentane-1,5-diamine;2,2,2-trifluoroacetic acid
SMILESCOc1ccccc1-c1[nH]nc2nc(NCCCCCN)ncc12.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N6O.C2HF3O2/c1-24-14-8-4-3-7-12(14)15-13-11-20-17(21-16(13)23-22-15)19-10-6-2-5-9-18;3-2(4,5)1(6)7/h3-4,7-8,11H,2,5-6,9-10,18H2,1H3,(H2,19,20,21,22,23);(H,6,7)
InChIKeyLCTSCGFSLXOXPQ-UHFFFAOYSA-N
XLogP3.20
TPSA139.04 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]pentane-1,5-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of N'-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]pentane-1,5-diamine;2,2,2-trifluoroacetic acid (CID 11524989) is N'-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]pentane-1,5-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N'-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]pentane-1,5-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N'-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]pentane-1,5-diamine;2,2,2-trifluoroacetic acid is COc1ccccc1-c1[nH]nc2nc(NCCCCCN)ncc12.O=C(O)C(F)(F)F.
What is the InChIKey of N'-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]pentane-1,5-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is LCTSCGFSLXOXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O.C2HF3O2/c1-24-14-8-4-3-7-12(14)15-13-11-20-17(21-16(13)23-22-15)19-10-6-2-5-9-18;3-2(4,5)1(6)7/h3-4,7-8,11H,2,5-6,9-10,18H2,1H3,(H2,19,20,21,22,23);(H,6,7).
What are the key properties of N'-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]pentane-1,5-diamine;2,2,2-trifluoroacetic acid?
N'-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]pentane-1,5-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 440.43 g/mol, XLogP of 3.20, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]pentane-1,5-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11524989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).