N-(2-methoxy-5-nitro-4-piperazin-1-ylphenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine

C24H25N7O3 — CID 156788089

IUPACN-(2-methoxy-5-nitro-4-piperazin-1-ylphenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine
SMILESCOc1cc(N2CCNCC2)c([N+](=O)[O-])cc1Nc1nccc(-c2cn(C)c3ccccc23)n1
InChIInChI=1S/C24H25N7O3/c1-29-15-17(16-5-3-4-6-20(16)29)18-7-8-26-24(27-18)28-19-13-22(31(32)33)21(14-23(19)34-2)30-11-9-25-10-12-30/h3-8,13-15,25H,9-12H2,1-2H3,(H,26,27,28)
InChIKeySLGCHTVGKCCWRF-UHFFFAOYSA-N
MW459.51 g/mol
LogP3.71
Rot. Bonds6

About N-(2-methoxy-5-nitro-4-piperazin-1-ylphenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine

N-(2-methoxy-5-nitro-4-piperazin-1-ylphenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine (PubChem CID 156788089) has the molecular formula C24H25N7O3 and a molecular weight of 459.51 g/mol. Its IUPAC name is N-(2-methoxy-5-nitro-4-piperazin-1-ylphenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(2-methoxy-5-nitro-4-piperazin-1-ylphenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine
PubChem CID156788089
Molecular FormulaC24H25N7O3
Molecular Weight459.51 g/mol
Exact Mass459.20
IUPAC NameN-(2-methoxy-5-nitro-4-piperazin-1-ylphenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine
SMILESCOc1cc(N2CCNCC2)c([N+](=O)[O-])cc1Nc1nccc(-c2cn(C)c3ccccc23)n1
InChIInChI=1S/C24H25N7O3/c1-29-15-17(16-5-3-4-6-20(16)29)18-7-8-26-24(27-18)28-19-13-22(31(32)33)21(14-23(19)34-2)30-11-9-25-10-12-30/h3-8,13-15,25H,9-12H2,1-2H3,(H,26,27,28)
InChIKeySLGCHTVGKCCWRF-UHFFFAOYSA-N
XLogP3.71
TPSA110.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine;hydrochloride
CID 118704809
N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitrophenyl]-4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-amine
CID 126667184
4-N-[1,1-dideuterio-2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
CID 141486868
4-N-[2-(diethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
CID 130412650
4-N-(4-aminobutyl)-2-methoxy-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
CID 156788101
5-methoxy-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine
CID 129143628
4-(1,2-benzoxazol-3-yl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-nitrophenyl]pyrimidin-2-amine
CID 126667085
4-bromo-2-methoxy-5-nitroaniline;3-(2-chloropyrimidin-4-yl)-1-methylindole;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine
CID 159220544
tert-butyl acetate;2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-4-N-[2-[methyl(propyl)amino]ethyl]-5-nitrobenzene-1,4-diamine
CID 158577877
methanol;5-methoxy-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-1-N-[2-(3-methylpyrrolidin-1-yl)ethyl]benzene-1,2,4-triamine;2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-4-N-[2-(3-methylpyrrolidin-1-yl)ethyl]-5-nitrobenzene-1,4-diamine
CID 158530932
4-N-[2-(dimethylamino)ethyl]-3-fluoro-2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
CID 118913177
N-[2-(difluoromethoxy)-4-[4-(dimethylamino)piperidin-1-yl]-5-nitrophenyl]-4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-amine
CID 126667101

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-nitro-4-piperazin-1-ylphenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine?
The IUPAC name of N-(2-methoxy-5-nitro-4-piperazin-1-ylphenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine (CID 156788089) is N-(2-methoxy-5-nitro-4-piperazin-1-ylphenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine.
What is the SMILES notation for N-(2-methoxy-5-nitro-4-piperazin-1-ylphenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine?
The canonical SMILES for N-(2-methoxy-5-nitro-4-piperazin-1-ylphenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine is COc1cc(N2CCNCC2)c([N+](=O)[O-])cc1Nc1nccc(-c2cn(C)c3ccccc23)n1.
What is the InChIKey of N-(2-methoxy-5-nitro-4-piperazin-1-ylphenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine?
The InChIKey is SLGCHTVGKCCWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O3/c1-29-15-17(16-5-3-4-6-20(16)29)18-7-8-26-24(27-18)28-19-13-22(31(32)33)21(14-23(19)34-2)30-11-9-25-10-12-30/h3-8,13-15,25H,9-12H2,1-2H3,(H,26,27,28).
What are the key properties of N-(2-methoxy-5-nitro-4-piperazin-1-ylphenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine?
N-(2-methoxy-5-nitro-4-piperazin-1-ylphenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine has a molecular weight of 459.51 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-nitro-4-piperazin-1-ylphenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 156788089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).