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

C26H27F3N8O5 — CID 157116367

IUPACN-[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
SMILESNc1nc(CCCNc2nc(-c3ccc(N4CCOCC4)cc3)cc3nccn23)ccc1[N+](=O)[O-].O=C(O)C(F)(F)F
InChIInChI=1S/C24H26N8O3.C2HF3O2/c25-23-21(32(33)34)8-5-18(28-23)2-1-9-27-24-29-20(16-22-26-10-11-31(22)24)17-3-6-19(7-4-17)30-12-14-35-15-13-30;3-2(4,5)1(6)7/h3-8,10-11,16H,1-2,9,12-15H2,(H2,25,28)(H,27,29);(H,6,7)
InChIKeyMSDZMCAIHRXSOF-UHFFFAOYSA-N
MW588.55 g/mol
LogP3.80
Rot. Bonds8

About 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

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 (PubChem CID 157116367) has the molecular formula C26H27F3N8O5 and a molecular weight of 588.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID157116367
Molecular FormulaC26H27F3N8O5
Molecular Weight588.55 g/mol
Exact Mass588.21
IUPAC NameN-[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
SMILESNc1nc(CCCNc2nc(-c3ccc(N4CCOCC4)cc3)cc3nccn23)ccc1[N+](=O)[O-].O=C(O)C(F)(F)F
InChIInChI=1S/C24H26N8O3.C2HF3O2/c25-23-21(32(33)34)8-5-18(28-23)2-1-9-27-24-29-20(16-22-26-10-11-31(22)24)17-3-6-19(7-4-17)30-12-14-35-15-13-30;3-2(4,5)1(6)7/h3-8,10-11,16H,1-2,9,12-15H2,(H2,25,28)(H,27,29);(H,6,7)
InChIKeyMSDZMCAIHRXSOF-UHFFFAOYSA-N
XLogP3.80
TPSA174.04 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.55
LogP ≤ 53.80
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

Purinostat
CID 122648367
N'-[4-(2,4-difluorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 18334998
N'-[5-imidazol-1-yl-4-(4-piperidin-1-ylphenyl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 18335004
N'-[5-imidazol-1-yl-4-(4-piperazin-1-ylphenyl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 18335007
1-(4-{7-[2-(Dimethylamino)ethyl]-4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl}phenyl)-3-pyridin-3-ylurea
CID 44600952
2-[[2-[4-(ethylamino)phenyl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide
CID 122648552
1-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]-3-[4-[6-(trifluoromethyl)-3-pyridyl]phenyl]urea
CID 56946287
1-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]-3-[4-[2-(trifluoromethyl)-4-pyridyl]phenyl]urea
CID 56946289
[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl] N-[4-[6-(trifluoromethyl)-3-pyridyl]phenyl]carbamate
CID 56946503
[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl] N-[4-[2-(trifluoromethyl)-4-pyridyl]phenyl]carbamate
CID 56946505
2-(4-fluorophenyl)-N-(2-morpholin-4-ylethyl)-3-pyridin-4-ylimidazo[1,2-a]pyrazin-8-amine
CID 122196053
2-[[2-(4-aminophenyl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide
CID 127045160

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1nc(CCCNc2nc(-c3ccc(N4CCOCC4)cc3)cc3nccn23)ccc1[N+](=O)[O-].O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is MSDZMCAIHRXSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N8O3.C2HF3O2/c25-23-21(32(33)34)8-5-18(28-23)2-1-9-27-24-29-20(16-22-26-10-11-31(22)24)17-3-6-19(7-4-17)30-12-14-35-15-13-30;3-2(4,5)1(6)7/h3-8,10-11,16H,1-2,9,12-15H2,(H2,25,28)(H,27,29);(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 588.55 g/mol, XLogP of 3.80, 8 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]-7-(4-morpholin-4-ylphenyl)imidazo[1,2-c]pyrimidin-5-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 157116367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).