N-[6-amino-1-[2-[4-[2-fluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-5-ium-4-ylidene]prop-2-ynimidamide

C23H26F4N9O+ — CID 142959125

IUPACN-[6-amino-1-[2-[4-[2-fluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-5-ium-4-ylidene]prop-2-ynimidamide
SMILES[H]/N=C(C#C)/N=C1/[NH2+]C(N)=Nc2c1cnn2CCN1CCN(c2ccc(C(C)(O)C(F)(F)F)cc2F)CC1
InChIInChI=1S/C23H25F4N9O/c1-3-18(28)31-19-15-13-30-36(20(15)33-21(29)32-19)11-8-34-6-9-35(10-7-34)17-5-4-14(12-16(17)24)22(2,37)23(25,26)27/h1,4-5,12-13,37H,6-11H2,2H3,(H4,28,29,31,32,33)/p+1
InChIKeyWIKDTXYXDKQLAH-UHFFFAOYSA-O
MW520.52 g/mol
LogP0.49
Rot. Bonds5

About N-[6-amino-1-[2-[4-[2-fluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-5-ium-4-ylidene]prop-2-ynimidamide

N-[6-amino-1-[2-[4-[2-fluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-5-ium-4-ylidene]prop-2-ynimidamide (PubChem CID 142959125) has the molecular formula C23H26F4N9O+ and a molecular weight of 520.52 g/mol. Its IUPAC name is N-[6-amino-1-[2-[4-[2-fluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-5-ium-4-ylidene]prop-2-ynimidamide.

Molecular Properties

Compound NameN-[6-amino-1-[2-[4-[2-fluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-5-ium-4-ylidene]prop-2-ynimidamide
PubChem CID142959125
Molecular FormulaC23H26F4N9O+
Molecular Weight520.52 g/mol
Exact Mass520.22
IUPAC NameN-[6-amino-1-[2-[4-[2-fluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-5-ium-4-ylidene]prop-2-ynimidamide
SMILES[H]/N=C(C#C)/N=C1/[NH2+]C(N)=Nc2c1cnn2CCN1CCN(c2ccc(C(C)(O)C(F)(F)F)cc2F)CC1
InChIInChI=1S/C23H25F4N9O/c1-3-18(28)31-19-15-13-30-36(20(15)33-21(29)32-19)11-8-34-6-9-35(10-7-34)17-5-4-14(12-16(17)24)22(2,37)23(25,26)27/h1,4-5,12-13,37H,6-11H2,2H3,(H4,28,29,31,32,33)/p+1
InChIKeyWIKDTXYXDKQLAH-UHFFFAOYSA-O
XLogP0.49
TPSA135.73 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.52
LogP ≤ 50.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[6-amino-1-[2-[4-[2-fluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-5-ium-4-ylidene]prop-2-ynimidamide with MolForge

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Related Compounds

(4Z)-4-[methylamino-(3-methyl-1,2-dihydroimidazol-2-yl)methyl]imino-1-[2-[4-[3-(2-methyl-1,3-oxazol-4-yl)phenyl]piperazin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-5-ium-6-amine
CID 143429255
3-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarboximidamide;hydrochloride
CID 82253607
1-(3-fluoro-4-morpholin-4-ylphenyl)-1-phenylprop-2-yn-1-ol
CID 102246642
4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluoroaniline
CID 62885742
1-[2-[4-(6-fluoro-3-methyl-1,2-benzoxazol-5-yl)piperazin-1-yl]ethyl]-4-(5-methyl-6-prop-1-ynyl-4,5-dihydropyridazin-3-yl)pyrazol-5-amine
CID 123663523
3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]aniline
CID 58377296
[3-fluoro-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]methanol
CID 62966483
2-amino-4-[4-(2-fluorophenyl)piperazin-1-yl]-2-methylbutan-1-ol
CID 64789983
2-amino-3-[4-(2-fluorophenyl)piperazin-1-yl]-2-methylpropan-1-ol
CID 64790760
4-(4-tert-butylpiperazin-1-yl)-3-fluorobenzenecarboximidamide
CID 61433267
1-but-3-ynyl-4-(2-fluoro-4-nitrophenyl)piperazine
CID 47464030
5-fluoro-2-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarboximidamide
CID 55232505

Frequently Asked Questions

What is the IUPAC name of N-[6-amino-1-[2-[4-[2-fluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-5-ium-4-ylidene]prop-2-ynimidamide?
The IUPAC name of N-[6-amino-1-[2-[4-[2-fluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-5-ium-4-ylidene]prop-2-ynimidamide (CID 142959125) is N-[6-amino-1-[2-[4-[2-fluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-5-ium-4-ylidene]prop-2-ynimidamide.
What is the SMILES notation for N-[6-amino-1-[2-[4-[2-fluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-5-ium-4-ylidene]prop-2-ynimidamide?
The canonical SMILES for N-[6-amino-1-[2-[4-[2-fluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-5-ium-4-ylidene]prop-2-ynimidamide is [H]/N=C(C#C)/N=C1/[NH2+]C(N)=Nc2c1cnn2CCN1CCN(c2ccc(C(C)(O)C(F)(F)F)cc2F)CC1.
What is the InChIKey of N-[6-amino-1-[2-[4-[2-fluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-5-ium-4-ylidene]prop-2-ynimidamide?
The InChIKey is WIKDTXYXDKQLAH-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H25F4N9O/c1-3-18(28)31-19-15-13-30-36(20(15)33-21(29)32-19)11-8-34-6-9-35(10-7-34)17-5-4-14(12-16(17)24)22(2,37)23(25,26)27/h1,4-5,12-13,37H,6-11H2,2H3,(H4,28,29,31,32,33)/p+1.
What are the key properties of N-[6-amino-1-[2-[4-[2-fluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-5-ium-4-ylidene]prop-2-ynimidamide?
N-[6-amino-1-[2-[4-[2-fluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-5-ium-4-ylidene]prop-2-ynimidamide has a molecular weight of 520.52 g/mol, XLogP of 0.49, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-amino-1-[2-[4-[2-fluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-5-ium-4-ylidene]prop-2-ynimidamide is sourced from PubChem (CID 142959125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).