N-[3-(6-amino-5-nitro-2-pyridinyl)propyl]-6-(2,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]pyrazolo[1,5-a]pyrazin-4-amine;2,2,2-trifluoroacetic acid

C28H30Cl2F3N9O4 — CID 123447063

IUPACN-[3-(6-amino-5-nitro-2-pyridinyl)propyl]-6-(2,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]pyrazolo[1,5-a]pyrazin-4-amine;2,2,2-trifluoroacetic acid
SMILESCN1CCN(Cc2cc3c(NCCCc4ccc([N+](=O)[O-])c(N)n4)nc(-c4ccc(Cl)cc4Cl)cn3n2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H29Cl2N9O2.C2HF3O2/c1-34-9-11-35(12-10-34)15-19-14-24-26(30-8-2-3-18-5-7-23(37(38)39)25(29)31-18)32-22(16-36(24)33-19)20-6-4-17(27)13-21(20)28;3-2(4,5)1(6)7/h4-7,13-14,16H,2-3,8-12,15H2,1H3,(H2,29,31)(H,30,32);(H,6,7)
InChIKeyCFACBNDZPOEGHC-UHFFFAOYSA-N
MW684.51 g/mol
LogP5.01
Rot. Bonds9

About N-[3-(6-amino-5-nitro-2-pyridinyl)propyl]-6-(2,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]pyrazolo[1,5-a]pyrazin-4-amine;2,2,2-trifluoroacetic acid

N-[3-(6-amino-5-nitro-2-pyridinyl)propyl]-6-(2,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]pyrazolo[1,5-a]pyrazin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 123447063) has the molecular formula C28H30Cl2F3N9O4 and a molecular weight of 684.51 g/mol. Its IUPAC name is N-[3-(6-amino-5-nitro-2-pyridinyl)propyl]-6-(2,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]pyrazolo[1,5-a]pyrazin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[3-(6-amino-5-nitro-2-pyridinyl)propyl]-6-(2,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]pyrazolo[1,5-a]pyrazin-4-amine;2,2,2-trifluoroacetic acid
PubChem CID123447063
Molecular FormulaC28H30Cl2F3N9O4
Molecular Weight684.51 g/mol
Exact Mass683.17
IUPAC NameN-[3-(6-amino-5-nitro-2-pyridinyl)propyl]-6-(2,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]pyrazolo[1,5-a]pyrazin-4-amine;2,2,2-trifluoroacetic acid
SMILESCN1CCN(Cc2cc3c(NCCCc4ccc([N+](=O)[O-])c(N)n4)nc(-c4ccc(Cl)cc4Cl)cn3n2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H29Cl2N9O2.C2HF3O2/c1-34-9-11-35(12-10-34)15-19-14-24-26(30-8-2-3-18-5-7-23(37(38)39)25(29)31-18)32-22(16-36(24)33-19)20-6-4-17(27)13-21(20)28;3-2(4,5)1(6)7/h4-7,13-14,16H,2-3,8-12,15H2,1H3,(H2,29,31)(H,30,32);(H,6,7)
InChIKeyCFACBNDZPOEGHC-UHFFFAOYSA-N
XLogP5.01
TPSA168.05 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500684.51
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-amino-2-[3-[[6-(2,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]pyrazolo[1,5-a]pyrazin-4-yl]amino]propyl]-1,3-thiazole-5-carbonitrile
CID 58170091
1-[4-(6-amino-5-nitro-2-pyridinyl)butyl]-4-(2,4-dichlorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]pyrrole-3-carboxamide;1-[4-(6-amino-5-nitro-2-pyridinyl)butyl]-4-(2,4-dichlorophenyl)pyrrole-3-carboxylic acid;(2S)-2-aminopropan-1-ol
CID 161084712
1-[6-(2,4-dichlorophenyl)-4-[2-[(5-propan-2-yl-2-pyridinyl)amino]ethylamino]pyrazolo[1,5-a]pyrazin-2-yl]ethanone
CID 143740642
N-[3-(6-amino-5-nitro-2-pyridinyl)propyl]-7-(4-morpholin-4-ylphenyl)imidazo[1,2-c]pyrimidin-5-amine;2,2,2-trifluoroacetic acid
CID 157116367
N-[3-(6-amino-5-nitro-2-pyridinyl)propyl]-7-(3-chloro-4-fluorophenyl)imidazo[1,2-c]pyrimidin-5-amine
CID 148789102
6-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitropyridine-2,6-diamine
CID 79825482
tert-butyl 1-[3-[(6-amino-5-nitro-2-pyridinyl)amino]propyl]-4-(4-chloro-2-hydroxyphenyl)pyrrole-3-carboxylate
CID 142948767
N-[2-(2,4-dichlorophenyl)ethyl]-1-methyl-4-nitropyrazol-3-amine
CID 103079659
N,N'-diamino-N-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-2,2,2-trifluoroethanimidamide
CID 58628996
7-(2,4-dichlorophenyl)-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
CID 15983724
CID 87929262
CID 87929262
N-[3-(6-amino-5-nitro-2-pyridinyl)propyl]-7-(3,5-dimethylphenyl)-2-methylimidazo[1,2-c]pyrimidin-5-amine
CID 161190485

Frequently Asked Questions

What is the IUPAC name of N-[3-(6-amino-5-nitro-2-pyridinyl)propyl]-6-(2,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]pyrazolo[1,5-a]pyrazin-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[3-(6-amino-5-nitro-2-pyridinyl)propyl]-6-(2,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]pyrazolo[1,5-a]pyrazin-4-amine;2,2,2-trifluoroacetic acid (CID 123447063) is N-[3-(6-amino-5-nitro-2-pyridinyl)propyl]-6-(2,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]pyrazolo[1,5-a]pyrazin-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[3-(6-amino-5-nitro-2-pyridinyl)propyl]-6-(2,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]pyrazolo[1,5-a]pyrazin-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[3-(6-amino-5-nitro-2-pyridinyl)propyl]-6-(2,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]pyrazolo[1,5-a]pyrazin-4-amine;2,2,2-trifluoroacetic acid is CN1CCN(Cc2cc3c(NCCCc4ccc([N+](=O)[O-])c(N)n4)nc(-c4ccc(Cl)cc4Cl)cn3n2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[3-(6-amino-5-nitro-2-pyridinyl)propyl]-6-(2,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]pyrazolo[1,5-a]pyrazin-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is CFACBNDZPOEGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Cl2N9O2.C2HF3O2/c1-34-9-11-35(12-10-34)15-19-14-24-26(30-8-2-3-18-5-7-23(37(38)39)25(29)31-18)32-22(16-36(24)33-19)20-6-4-17(27)13-21(20)28;3-2(4,5)1(6)7/h4-7,13-14,16H,2-3,8-12,15H2,1H3,(H2,29,31)(H,30,32);(H,6,7).
What are the key properties of N-[3-(6-amino-5-nitro-2-pyridinyl)propyl]-6-(2,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]pyrazolo[1,5-a]pyrazin-4-amine;2,2,2-trifluoroacetic acid?
N-[3-(6-amino-5-nitro-2-pyridinyl)propyl]-6-(2,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]pyrazolo[1,5-a]pyrazin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 684.51 g/mol, XLogP of 5.01, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-amino-5-nitro-2-pyridinyl)propyl]-6-(2,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]pyrazolo[1,5-a]pyrazin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 123447063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).